ChemSpider 2D Image | 2-Methyl-2-propanyl (2-{[1-(2-hydroxyphenyl)-2-(isopropylamino)-2-oxoethyl](2-methyl-2-propanyl)amino}-2-oxoethyl)carbamate | C22H35N3O5

2-Methyl-2-propanyl (2-{[1-(2-hydroxyphenyl)-2-(isopropylamino)-2-oxoethyl](2-methyl-2-propanyl)amino}-2-oxoethyl)carbamate

  • Molecular FormulaC22H35N3O5
  • Average mass421.530 Da
  • Monoisotopic mass421.257660 Da
  • ChemSpider ID16508693

More details:

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

(2-{[1-(2-Hydroxyphényl)-2-(isopropylamino)-2-oxoéthyl](2-méthyl-2-propanyl)amino}-2-oxoéthyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (2-{[1-(2-hydroxyphenyl)-2-(isopropylamino)-2-oxoethyl](2-methyl-2-propanyl)amino}-2-oxoethyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2-{[1-(2-hydroxyphenyl)-2-(isopropylamino)-2-oxoethyl](2-methyl-2-propanyl)amino}-2-oxoethyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[(1,1-dimethylethyl)[1-(2-hydroxyphenyl)-2-[(1-methylethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 586.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 308.5±32.9 °C
Index of Refraction: 1.526
Molar Refractivity: 115.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 58.47
ACD/KOC (pH 5.5): 488.90
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 51.67
ACD/KOC (pH 7.4): 432.12
Polar Surface Area: 115 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 37.4±7.0 dyne/cm
Molar Volume: 377.6±7.0 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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-015  (Modified Grain method)
    Subcooled liquid VP: 3.71E-013 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):  7.8
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7674.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -18.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5050
   Biowin2 (Non-Linear Model)     :   0.0561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8455  (months      )
   Biowin4 (Primary Survey Model) :   3.1778  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1907
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4446
 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):  4.95E-011 Pa (3.71E-013 mm Hg)
  Log Koa (Koawin est  ): 22.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E+004 
       Octanol/air (Koa) model:  2.77E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.6552 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.416 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  322.5
      Log Koc:  2.509 

 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 = 2.041 (BCF = 109.9)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+017  hours   (6.372E+015 days)
    Half-Life from Model Lake : 1.668E+018  hours   (6.952E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       1.48e-007       2.83         1000       
   Water     9.09            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.911           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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