ChemSpider 2D Image | 4-[(2-Oxo-2-phenylethoxy)carbonyl]benzyl 4-[(tert-butoxycarbonyl)amino]-1-methyl-1H-pyrrole-2-carboxylate | C27H28N2O7

4-[(2-Oxo-2-phenylethoxy)carbonyl]benzyl 4-[(tert-butoxycarbonyl)amino]-1-methyl-1H-pyrrole-2-carboxylate

  • Molecular FormulaC27H28N2O7
  • Average mass492.520 Da
  • Monoisotopic mass492.189636 Da
  • ChemSpider ID2037988

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

1H-Pyrrole-2-carboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-1-methyl-, [4-[(2-oxo-2-phenylethoxy)carbonyl]phenyl]methyl ester [ACD/Index Name]
1-Méthyl-4-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-1H-pyrrole-2-carboxylate de 4-[(2-oxo-2-phényléthoxy)carbonyl]benzyle [French] [ACD/IUPAC Name]
4-[(2-Oxo-2-phenylethoxy)carbonyl]benzyl 1-methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
4-[(2-Oxo-2-phenylethoxy)carbonyl]benzyl 4-[(tert-butoxycarbonyl)amino]-1-methyl-1H-pyrrole-2-carboxylate
4-[(2-Oxo-2-phenylethoxy)carbonyl]benzyl-1-methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
{4-[(2-OXO-2-PHENYLETHOXY)CARBONYL]PHENYL}METHYL 4-[(TERT-BUTOXYCARBONYL)AMINO]-1-METHYLPYRROLE-2-CARBOXYLATE
{4-[(2-OXO-2-PHENYLETHOXY)CARBONYL]PHENYL}METHYL 4-{[(TERT-BUTOXY)CARBONYL]AMINO}-1-METHYL-1H-PYRROLE-2-CARBOXYLATE
4-((2-Oxo-2-phenylethoxy)carbonyl)benzyl 4-((tert-butoxycarbonyl)amino)-1-methyl-1H-pyrrole-2-carboxylate
4-(2-OXO-2-PHENYL-ETHOXYCARBONYL)-4-TERT-BUTOXYCARBONYLAMINO-1-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID
4-(2-oxo-2-phenyl-ethoxycarbonyl)-benzyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04242180 [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: 637.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.0±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 133.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4729.34
ACD/KOC (pH 5.5): 14859.84
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4729.36
ACD/KOC (pH 7.4): 14859.92
Polar Surface Area: 113 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 407.1±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-012  (Modified Grain method)
    Subcooled liquid VP: 5.11E-010 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):  0.06799
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.049E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -15.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8920
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1319  (months      )
   Biowin4 (Primary Survey Model) :   3.6179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1620
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6775
 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):  6.81E-008 Pa (5.11E-010 mm Hg)
  Log Koa (Koawin est  ): 20.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44 
       Octanol/air (Koa) model:  6.1E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.2530 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 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    :  1.006E+004
      Log Koc:  4.002 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.216E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.705  days   
  Kb Half-Life at pH 7:      87.046  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.130 (BCF = 134.9)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.24E+014  hours   (9.334E+012 days)
    Half-Life from Model Lake : 2.444E+015  hours   (1.018E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       6.88e-008       1.26         1000       
   Water     6.96            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

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