ChemSpider 2D Image | Methyl 3-bromo-2-methyl-5-nitrobenzoate | C9H8BrNO4

Methyl 3-bromo-2-methyl-5-nitrobenzoate

  • Molecular FormulaC9H8BrNO4
  • Average mass274.068 Da
  • Monoisotopic mass272.963654 Da
  • ChemSpider ID10658286

More details:

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

3-Bromo-2-méthyl-5-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
885519-05-1 [RN]
Benzoic acid, 3-bromo-2-methyl-5-nitro-, methyl ester [ACD/Index Name]
Methyl 3-bromo-2-methyl-5-nitrobenzoate [ACD/IUPAC Name]
Methyl-3-brom-2-methyl-5-nitrobenzoat [German] [ACD/IUPAC Name]
(4-pentoxyphenyl)boronic acid
(4-pentoxyphenyl)boronic acid;4-(Pentyloxy)phenylboronic Acid
[885519-05-1] [RN]
3-Bromo-2-methyl-5-nitromethyl benzoate
AGN-PC-03HJ9S
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 344.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±3.0 kJ/mol
    Flash Point: 162.3±26.5 °C
    Index of Refraction: 1.580
    Molar Refractivity: 57.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 93.49
    ACD/KOC (pH 5.5): 895.93
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 93.49
    ACD/KOC (pH 7.4): 895.93
    Polar Surface Area: 72 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 171.6±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000326 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):  16.43
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-008  atm-m3/mole
   Group Method:   6.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.648E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -5.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4305
   Biowin2 (Non-Linear Model)     :   0.3982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2780
   Biowin6 (MITI Non-Linear Model):   0.0364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1517
 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):  0.0435 Pa (0.000326 mm Hg)
  Log Koa (Koawin est  ): 8.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-005 
       Octanol/air (Koa) model:  0.00012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00249 
       Mackay model           :  0.00549 
       Octanol/air (Koa) model:  0.0095 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3827 E-12 cm3/molecule-sec
      Half-Life =    27.950 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00399 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  244.4
      Log Koc:  2.388 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.566E+000  L/mol-sec
  Kb Half-Life at pH 8:      22.475  hours  
  Kb Half-Life at pH 7:       9.364  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.674 (BCF = 47.21)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.438E+004  hours   (599.3 days)
    Half-Life from Model Lake :  1.57E+005  hours   (6543 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.418           671          1000       
   Water     13.6            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.369           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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