ChemSpider 2D Image | Bisnortilidine | C15H19NO2

Bisnortilidine

  • Molecular FormulaC15H19NO2
  • Average mass245.317 Da
  • Monoisotopic mass245.141586 Da
  • ChemSpider ID142876

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2S)-2-Amino-1-phényl-3-cyclohexène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Cyclohexene-1-carboxylic acid, 2-amino-1-phenyl-, ethyl ester, (1R,2S)- [ACD/Index Name]
3-Cyclohexene-1-carboxylic acid, 2-amino-1-phenyl-, ethyl ester, trans-(±)-
Bisnortilidine
Ethyl (1R,2S)-2-amino-1-phenyl-3-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Ethyl-(1R,2S)-2-amino-1-phenyl-3-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
53948-51-9 [RN]
Ethyl (1R,2S)-2-amino-1-phenylcyclohex-3-ene-1-carboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 339.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 186.8±25.4 °C
Index of Refraction: 1.544
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.96
Polar Surface Area: 52 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 224.1±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000173 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):  642.4
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  403.65 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 :   3.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -6.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9029
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5821
   Biowin6 (MITI Non-Linear Model):   0.3669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1908
 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):  0.0231 Pa (0.000173 mm Hg)
  Log Koa (Koawin est  ): 9.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00013 
       Octanol/air (Koa) model:  0.00213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00468 
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  0.145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.1110 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.187 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6667
      Log Koc:  3.824 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.680E-004  L/mol-sec
  Kb Half-Life at pH 8:      81.939  years  
  Kb Half-Life at pH 7:     819.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.644 (BCF = 44.08)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.968E+005  hours   (1.237E+004 days)
    Half-Life from Model Lake : 3.238E+006  hours   (1.349E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.0149          0.871        1000       
   Water     15.2            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.378           8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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