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ChemSpider 2D Image | Ethyl (2R,3R)-1-(diphenylmethyl)-3-phenyl-2-aziridinecarboxylate | C24H23NO2

Ethyl (2R,3R)-1-(diphenylmethyl)-3-phenyl-2-aziridinecarboxylate

  • Molecular FormulaC24H23NO2
  • Average mass357.445 Da
  • Monoisotopic mass357.172882 Da
  • ChemSpider ID9058113

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2R,3R)-1-(Diphénylméthyl)-3-phényl-2-aziridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Aziridinecarboxylic acid, 1-(diphenylmethyl)-3-phenyl-, ethyl ester, (2R,3R)- [ACD/Index Name]
Ethyl (2R,3R)-1-(diphenylmethyl)-3-phenyl-2-aziridinecarboxylate [ACD/IUPAC Name]
Ethyl-(2R,3R)-1-(diphenylmethyl)-3-phenyl-2-aziridincarboxylat [German] [ACD/IUPAC Name]
233585-42-7 [RN]
cis-1-benzhydryl-(3R)-phenyl-aziridine-(2R)-carboxylic acid ethyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 457.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 139.9±19.6 °C
Index of Refraction: 1.615
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5284.10
ACD/KOC (pH 5.5): 16079.08
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5294.01
ACD/KOC (pH 7.4): 16109.22
Polar Surface Area: 29 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 304.7±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-009  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  4.016
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -7.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9306
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0736
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7918
 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):  4.71E-005 Pa (3.53E-007 mm Hg)
  Log Koa (Koawin est  ): 12.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0637 
       Octanol/air (Koa) model:  0.815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.697 
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1629 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.043E+006
      Log Koc:  6.018 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.043 (BCF = 1104)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.073E+006  hours   (8.637E+004 days)
    Half-Life from Model Lake : 2.261E+007  hours   (9.423E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0126          6.39         1000       
   Water     9.02            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  15.2            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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