ChemSpider 2D Image | (2R)-2-(4-Chlorophenyl)-2-phenylethanamine | C14H14ClN

(2R)-2-(4-Chlorophenyl)-2-phenylethanamine

  • Molecular FormulaC14H14ClN
  • Average mass231.721 Da
  • Monoisotopic mass231.081482 Da
  • ChemSpider ID17279548
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-(4-Chlorophenyl)-2-phenylethanamine [ACD/IUPAC Name]
(2R)-2-(4-Chlorophényl)-2-phényléthanamine [French] [ACD/IUPAC Name]
(2R)-2-(4-Chlorphenyl)-2-phenylethanamin [German] [ACD/IUPAC Name]
Benzeneethanamine, 4-chloro-β-phenyl-, (βR)- [ACD/Index Name]
(2R)-2-(4-chlorophenyl)-2-phenylethan-1-amine
GVQ

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

Density: 1.1±0.1 g/cm3
Boiling Point: 349.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 204.0±11.8 °C
Index of Refraction: 1.596
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.88
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 5.90
ACD/KOC (pH 7.4): 44.17
Polar Surface Area: 26 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 201.7±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000283 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):  440.4
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.559E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -5.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7914
   Biowin2 (Non-Linear Model)     :   0.7665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4521  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1758
   Biowin6 (MITI Non-Linear Model):   0.0524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0850
 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):  0.0377 Pa (0.000283 mm Hg)
  Log Koa (Koawin est  ): 9.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-005 
       Octanol/air (Koa) model:  0.000258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00286 
       Mackay model           :  0.00632 
       Octanol/air (Koa) model:  0.0202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3468 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00459 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.481E+004
      Log Koc:  4.651 

 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 = 1.859 (BCF = 72.28)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.834E+004  hours   (764.2 days)
    Half-Life from Model Lake : 2.002E+005  hours   (8342 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.152           6.36         1000       
   Water     15.7            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.744           8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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