ChemSpider 2D Image | Bis(2-methyl-2-propanyl) [(3R,4R)-1-benzyl-3,4-pyrrolidinediyl]biscarbamate | C21H33N3O4

Bis(2-methyl-2-propanyl) [(3R,4R)-1-benzyl-3,4-pyrrolidinediyl]biscarbamate

  • Molecular FormulaC21H33N3O4
  • Average mass391.504 Da
  • Monoisotopic mass391.247101 Da
  • ChemSpider ID9958823

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(3R,4R)-1-Benzyl-3,4-pyrrolidinediyl]biscarbamate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl) [(3R,4R)-1-benzyl-3,4-pyrrolidinediyl]biscarbamate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-[(3R,4R)-1-benzyl-3,4-pyrrolidindiyl]biscarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N,N'-[(3R,4R)-1-(phenylmethyl)-3,4-pyrrolidinediyl]bis-, bis(1,1-dimethylethyl) ester [ACD/Index Name]
(R,R)-N-Benzyl-3,4-trans-(N-boc)-diaminopyrrolidine
(R,R)-N-BENZYL-3,4-TRANS-(N-BOC)- DIAMINOPYRROLIDINE
(R,R)-N-BENZYL-3,4-TRANS-(N-BOC)-DIAMINOPYRROLIDINE
(S,S)-N-Benzyl-3,4-trans-(N-Boc)-diaminopyrrolidine
205251-35-0 [RN]
266692-94-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 512.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.6±30.1 °C
Index of Refraction: 1.542
Molar Refractivity: 109.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 8.65
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 61.67
ACD/KOC (pH 7.4): 439.37
Polar Surface Area: 80 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 346.2±5.0 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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-008  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  40.62
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  228.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.914E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -11.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2752
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5835  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0801  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4370
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8121
 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):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 15.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  597 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.7868 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.567E+004
      Log Koc:  4.817 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.122E-006  L/mol-sec
  Kb Half-Life at pH 8: 1.035E+004  years  
  Kb Half-Life at pH 7: 1.035E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.949 (BCF = 88.88)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.182E+010  hours   (1.743E+009 days)
    Half-Life from Model Lake : 4.562E+011  hours   (1.901E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       8.48e-008       2.01         1000       
   Water     4.96            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.456           3.89e+004    0          
     Persistence Time: 7.49e+003 hr

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