ChemSpider 2D Image | (1R,5S)-1-(~2~H_3_)Methyl-2-phenyl-2-azabicyclo[3.1.0]hexane | C12H12D3N

(1R,5S)-1-(2H3)Methyl-2-phenyl-2-azabicyclo[3.1.0]hexane

  • Molecular FormulaC12H12D3N
  • Average mass176.273 Da
  • Monoisotopic mass176.139282 Da
  • ChemSpider ID9461765

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1R,5S)-1-(2H3)Methyl-2-phenyl-2-azabicyclo[3.1.0]hexan [German] [ACD/IUPAC Name]
(1R,5S)-1-(2H3)Methyl-2-phenyl-2-azabicyclo[3.1.0]hexane [ACD/IUPAC Name]
(1R,5S)-1-(2H3)Méthyl-2-phényl-2-azabicyclo[3.1.0]hexane [French] [ACD/IUPAC Name]
2-Azabicyclo[3.1.0]hexane, 1-(methyl-d3)-2-phenyl-, (1R,5S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 258.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 100.9±15.6 °C
Index of Refraction: 1.598
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 78.63
ACD/KOC (pH 5.5): 762.37
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.58
ACD/KOC (pH 7.4): 868.55
Polar Surface Area: 3 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 157.5±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0153  (Modified Grain method)
    Subcooled liquid VP: 0.0305 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):  94.62
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.686E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -2.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4040
   Biowin2 (Non-Linear Model)     :   0.1682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1612  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2926
   Biowin6 (MITI Non-Linear Model):   0.1523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2321
 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):  4.07 Pa (0.0305 mm Hg)
  Log Koa (Koawin est  ): 5.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-007 
       Octanol/air (Koa) model:  2.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-005 
       Mackay model           :  5.9E-005 
       Octanol/air (Koa) model:  1.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.5387 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  892.9
      Log Koc:  2.951 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.822 (BCF = 66.41)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.25  hours
    Half-Life from Model Lake :      287.6  hours   (11.98 days)

 Removal In Wastewater Treatment:
    Total removal:              11.28  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.64  percent
    Total to Air:                2.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0991          1.66         1000       
   Water     16              900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.692           8.1e+003     0          
     Persistence Time: 973 hr

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