ChemSpider 2D Image | 3-Methyl 1,1-bis(2-methyl-2-propanyl) 3-{[(benzyloxy)carbonyl]amino}-1,1,3-propanetricarboxylate | C23H33NO8

3-Methyl 1,1-bis(2-methyl-2-propanyl) 3-{[(benzyloxy)carbonyl]amino}-1,1,3-propanetricarboxylate

  • Molecular FormulaC23H33NO8
  • Average mass451.510 Da
  • Monoisotopic mass451.220612 Da
  • ChemSpider ID487823

More details:

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

1,1,3-Propanetricarboxylic acid, 3-[[(phenylmethoxy)carbonyl]amino]-, 1,1-bis(1,1-dimethylethyl) 3-methyl ester [ACD/Index Name]
3-{[(Benzyloxy)carbonyl]amino}-1,1,3-propanetricarboxylate de 3-méthyle et de 1,1-bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
3-Methyl 1,1-bis(2-methyl-2-propanyl) 3-{[(benzyloxy)carbonyl]amino}-1,1,3-propanetricarboxylate [ACD/IUPAC Name]
3-Methyl-1,1-bis(2-methyl-2-propanyl)-3-{[(benzyloxy)carbonyl]amino}-1,1,3-propantricarboxylat [German] [ACD/IUPAC Name]
1,1,3-Propanetricarboxylic acid, 3-[[(phenylmethoxy)carbonyl]amino]-, 1,1-bis(1,1-dimethylethyl) 3-methyl ester, (±)-
1,1-Ditert-butyl 3-methyl 3-([(benzyloxy)carbonyl]amino)-1,1,3-propanetricarboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 541.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.3±30.1 °C
Index of Refraction: 1.501
Molar Refractivity: 115.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1584.24
ACD/KOC (pH 5.5): 6792.50
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1583.27
ACD/KOC (pH 7.4): 6788.32
Polar Surface Area: 117 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 393.4±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-008  (Modified Grain method)
    Subcooled liquid VP: 3.45E-007 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):  0.2838
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.910E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -12.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8949
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1731  (months      )
   Biowin4 (Primary Survey Model) :   3.7748  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4282
   Biowin6 (MITI Non-Linear Model):   0.2475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4458
 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):  4.6E-005 Pa (3.45E-007 mm Hg)
  Log Koa (Koawin est  ): 16.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  7.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.702 
       Mackay model           :  0.839 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4398 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.79E+004
      Log Koc:  4.680 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.881E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.659  years  
  Kb Half-Life at pH 7:      56.589  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.646 (BCF = 442.2)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.836E+010  hours   (2.848E+009 days)
    Half-Life from Model Lake : 7.457E+011  hours   (3.107E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       3.23e-007       12.6         1000       
   Water     7.99            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.42            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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