ChemSpider 2D Image | 3-Tert-Butoxycarbonylamino-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid tert-butyl ester | C22H33N3O6

3-Tert-Butoxycarbonylamino-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid tert-butyl ester

  • Molecular FormulaC22H33N3O6
  • Average mass435.514 Da
  • Monoisotopic mass435.236938 Da
  • ChemSpider ID338743

More details:

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

2-Methyl-2-propanyl 4-[(1-amino-1-oxo-3-phenyl-2-propanyl)amino]-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-[(1-amino-1-oxo-3-phenyl-2-propanyl)amino]-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutanoat [German] [ACD/IUPAC Name]
3-Tert-Butoxycarbonylamino-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid tert-butyl ester
4-[(1-Amino-1-oxo-3-phényl-2-propanyl)amino]-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]

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

AIDS057569 [DBID]
AIDS-057569 [DBID]
NCI60_024417 [DBID]
NSC669778 [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: 678.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 364.2±31.5 °C
Index of Refraction: 1.522
Molar Refractivity: 114.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.04
ACD/KOC (pH 5.5): 1096.93
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.93
ACD/KOC (pH 7.4): 1095.96
Polar Surface Area: 137 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 376.7±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-013  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  40.48
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5037.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.738E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -15.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0291
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7447  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0411
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9602
 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):  1.99E-008 Pa (1.49E-010 mm Hg)
  Log Koa (Koawin est  ): 17.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  151 
       Octanol/air (Koa) model:  1.02E+005 
   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 =  41.5805 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8864
      Log Koc:  3.948 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.433E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.414  years  
  Kb Half-Life at pH 7:      34.140  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.794 (BCF = 6.225)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.373E+014  hours   (9.886E+012 days)
    Half-Life from Model Lake : 2.588E+015  hours   (1.078E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       2.54e-007       6.17         1000       
   Water     25              4.32e+003    1000       
   Soil      74.9            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.85e+003 hr

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