ChemSpider 2D Image | N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-2,6-dimethoxybenzamide | C14H17N3O3S

N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-2,6-dimethoxybenzamide

  • Molecular FormulaC14H17N3O3S
  • Average mass307.368 Da
  • Monoisotopic mass307.099060 Da
  • ChemSpider ID609019

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzamide, 2,6-dimethoxy-N-[5-(1-methylethyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-2,6-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-2,6-dimethoxybenzamide [ACD/IUPAC Name]
N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-2,6-diméthoxybenzamide [French] [ACD/IUPAC Name]
(2,6-dimethoxyphenyl)-N-[5-(methylethyl)(1,3,4-thiadiazol-2-yl)]carboxamide
2,6-dimethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
2,6-dimethoxy-N-[(2E)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]benzamide
2,6-dimethoxy-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
82559-72-6 [RN]
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-2,6-dimethoxy-benzamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03381101 [DBID]
EU-0045177 [DBID]
MLS000112546 [DBID]
SMR000108459 [DBID]
ZINC00076912 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.600
    Molar Refractivity: 82.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 83.68
    ACD/KOC (pH 5.5): 827.46
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 80.62
    ACD/KOC (pH 7.4): 797.19
    Polar Surface Area: 102 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 242.3±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-010  (Modified Grain method)
    Subcooled liquid VP: 3.35E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  86.85
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.271 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.653E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -13.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1299
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2746  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3313
   Biowin6 (MITI Non-Linear Model):   0.1076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0617
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.47E-006 Pa (3.35E-008 mm Hg)
  Log Koa (Koawin est  ): 15.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.672 
       Octanol/air (Koa) model:  735 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.9338 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.64
      Log Koc:  1.745 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.200 (BCF = 15.85)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.259E+011  hours   (1.775E+010 days)
    Half-Life from Model Lake : 4.646E+012  hours   (1.936E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.57e-007       1.26         1000       
   Water     16.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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