ChemSpider 2D Image | benzoic acid, 3-[[[[(1S)-1-(methoxycarbonyl)-2-methylpropyl]amino]carbonyl]amino]-, ethyl ester | C16H22N2O5

benzoic acid, 3-[[[[(1S)-1-(methoxycarbonyl)-2-methylpropyl]amino]carbonyl]amino]-, ethyl ester

  • Molecular FormulaC16H22N2O5
  • Average mass322.356 Da
  • Monoisotopic mass322.152863 Da
  • ChemSpider ID822273

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

benzoic acid, 3-[[[[(1S)-1-(methoxycarbonyl)-2-methylpropyl]amino]carbonyl]amino]-, ethyl ester
(S)-ethyl 3-(3-(1-methoxy-3-methyl-1-oxobutan-2-yl)ureido)benzoate
1173675-88-1 [RN]
ethyl 3-({[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl}amino)benzoate

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

ZINC00543944 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 428.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 212.9±28.7 °C
    Index of Refraction: 1.539
    Molar Refractivity: 85.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.75
    ACD/KOC (pH 5.5): 562.16
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.72
    ACD/KOC (pH 7.4): 561.88
    Polar Surface Area: 94 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 272.5±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-007  (Modified Grain method)
    Subcooled liquid VP: 2.65E-006 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):  14.88
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.475E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -10.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9424
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7672  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8406  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4232
   Biowin6 (MITI Non-Linear Model):   0.2497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1741
 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):  0.000353 Pa (2.65E-006 mm Hg)
  Log Koa (Koawin est  ): 14.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00849 
       Octanol/air (Koa) model:  26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2739 E-12 cm3/molecule-sec
      Half-Life =     0.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.14
      Log Koc:  1.969 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.269E-002  L/mol-sec
  Kb Half-Life at pH 8:     245.372  days   
  Kb Half-Life at pH 7:       6.718  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.811 (BCF = 64.7)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.503E+009  hours   (1.043E+008 days)
    Half-Life from Model Lake :  2.73E+010  hours   (1.138E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       1e-005          14           1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.451           3.24e+003    0          
     Persistence Time: 780 hr

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