ChemSpider 2D Image | (4-Chloropheny)phenylmethylamine | C13H12ClN

(4-Chloropheny)phenylmethylamine

  • Molecular FormulaC13H12ClN
  • Average mass217.694 Da
  • Monoisotopic mass217.065826 Da
  • ChemSpider ID362680

More details:






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

(4-Chloropheny)phenylmethylamine
(4-Chlorophenyl)(phenyl)methanamine
(4-chlorophenyl)(phenyl)methylamine
1-(4-Chlorophenyl)-1-phenylmethanamine [ACD/IUPAC Name]
1-(4-Chlorophényl)-1-phénylméthanamine [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-1-phenylmethanamin [German] [ACD/IUPAC Name]
Benzenemethanamine, 4-chloro-α-phenyl-
Benzenemethanamine, 4-chloro-α-phenyl- [ACD/Index Name]
(-)-4-Chlorobenzhydrylamine
(-)-α-(4-Chlorophenyl)benzylamine (+)-tartrate salt
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00013024 [DBID]
NSC23816 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 336.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 194.3±11.8 °C
Index of Refraction: 1.607
Molar Refractivity: 64.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.74
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 21.46
ACD/KOC (pH 7.4): 189.76
Polar Surface Area: 26 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 185.2±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000126  (Modified Grain method)
    Subcooled liquid VP: 0.000562 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):  498.6
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.239E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -5.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7434
   Biowin2 (Non-Linear Model)     :   0.6923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1681
   Biowin6 (MITI Non-Linear Model):   0.0512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0035
 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):  0.0749 Pa (0.000562 mm Hg)
  Log Koa (Koawin est  ): 9.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E-005 
       Octanol/air (Koa) model:  0.000367 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00144 
       Mackay model           :  0.00319 
       Octanol/air (Koa) model:  0.0285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3185 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.319E+004
      Log Koc:  4.365 

 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 = 1.878 (BCF = 75.52)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.36E+004  hours   (983.5 days)
    Half-Life from Model Lake : 2.576E+005  hours   (1.073E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.05  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.126           5.66         1000       
   Water     15.3            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.78            8.1e+003     0          
     Persistence Time: 1.31e+003 hr




                    

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