ChemSpider 2D Image | 2-(4-Cyano-phenyl)-N-Boc-ethylamine | C14H18N2O2

2-(4-Cyano-phenyl)-N-Boc-ethylamine

  • Molecular FormulaC14H18N2O2
  • Average mass246.305 Da
  • Monoisotopic mass246.136826 Da
  • ChemSpider ID10711477

More details:






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

[2-(4-Cyanophényl)éthyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
172348-86-6 [RN]
2-(4-Cyano-phenyl)-N-Boc-ethylamine
2-Methyl-2-propanyl [2-(4-cyanophenyl)ethyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[2-(4-cyanphenyl)ethyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-(4-cyanophenyl)ethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
[172348-86-6]
[2-(4-Cyano-phenyl)-ethyl]-carbamic acid tert-butyl ester
http:////www.amadischem.com/proen/473355/
MFCD10687163 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 407.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 200.0±26.8 °C
Index of Refraction: 1.524
Molar Refractivity: 69.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.42
ACD/KOC (pH 5.5): 867.88
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.42
ACD/KOC (pH 7.4): 867.87
Polar Surface Area: 62 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 226.2±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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):  32.57
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.741E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -8.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8876
   Biowin2 (Non-Linear Model)     :   0.9823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2388  (months      )
   Biowin4 (Primary Survey Model) :   3.3988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1030
   Biowin6 (MITI Non-Linear Model):   0.0636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2144
 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):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 11.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  0.0327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.723 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8223 E-12 cm3/molecule-sec
      Half-Life =     0.774 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1662
      Log Koc:  3.221 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.528E-006  L/mol-sec
  Kb Half-Life at pH 8:    2917.373  years  
  Kb Half-Life at pH 7: 2.917E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.659 (BCF = 45.62)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.355E+006  hours   (1.815E+005 days)
    Half-Life from Model Lake : 4.751E+007  hours   (1.979E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.00107         18.6         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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