ChemSpider 2D Image | N-(4-Chlorobenzyl)-1-pentanamine | C12H18ClN

N-(4-Chlorobenzyl)-1-pentanamine

  • Molecular FormulaC12H18ClN
  • Average mass211.731 Da
  • Monoisotopic mass211.112778 Da
  • ChemSpider ID1840922

More details:

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

4-Chloro-N-pentylbenzenemethanamine
851269-51-7 [RN]
Benzenemethanamine, 4-chloro-N-pentyl- [ACD/Index Name]
N-(4-Chlorbenzyl)-1-pentanamin [German] [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-1-pentanamine [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-1-pentanamine [French] [ACD/IUPAC Name]
N-(4-chlorobenzyl)-N-pentylamine
[(4-chlorophenyl)methyl](pentyl)amine
MFCD04572137 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 282.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 124.4±20.4 °C
Index of Refraction: 1.513
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 5.95
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 11.07
ACD/KOC (pH 7.4): 47.37
Polar Surface Area: 12 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 209.0±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00154  (Modified Grain method)
    Subcooled liquid VP: 0.00357 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):  112
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.831E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -3.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7266
   Biowin2 (Non-Linear Model)     :   0.7191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8474  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2969
   Biowin6 (MITI Non-Linear Model):   0.1195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0713
 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):  0.476 Pa (0.00357 mm Hg)
  Log Koa (Koawin est  ): 8.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E-006 
       Octanol/air (Koa) model:  2.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000228 
       Mackay model           :  0.000504 
       Octanol/air (Koa) model:  0.00214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1835 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.01E+004
      Log Koc:  4.004 

 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 = 2.491 (BCF = 309.7)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      277.2  hours   (11.55 days)
    Half-Life from Model Lake :       3146  hours   (131.1 days)

 Removal In Wastewater Treatment:
    Total removal:              36.92  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.44  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.282           2.91         1000       
   Water     23.3            360          1000       
   Soil      72.4            720          1000       
   Sediment  4.03            3.24e+003    0          
     Persistence Time: 479 hr

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