ChemSpider 2D Image | n-(p-chlorobenzyl)methylamine | C8H10ClN

n-(p-chlorobenzyl)methylamine

  • Molecular FormulaC8H10ClN
  • Average mass155.625 Da
  • Monoisotopic mass155.050171 Da
  • ChemSpider ID60267

More details:

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

(4-Chloro-benzyl)-methyl-amine
1-(4-Chlorophenyl)-N-methylmethanamine [ACD/IUPAC Name]
1-(4-Chlorophényl)-N-méthylméthanamine [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-N-methylmethanamin [German] [ACD/IUPAC Name]
104-11-0 [RN]
203-175-3 [EINECS]
4-Chloro-N-methylbenzenemethanamine
Benzenemethanamine, 4-chloro-N-methyl- [ACD/Index Name]
n-(p-chlorobenzyl)methylamine
(4-Chlorobenzyl)methylamine
More...

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

MFCD00018749 [DBID]
AIDS066685 [DBID]
AIDS-066685 [DBID]
BAS 16576565 [DBID]
CCRIS 4693 [DBID]
MFCD03724748 [DBID]
NSC39968 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20-23-26-36/37/39-45-60 Alfa Aesar H63294
      34 Alfa Aesar H63294
      8 Alfa Aesar H63294
      Danger Alfa Aesar H63294
      H314 Alfa Aesar H63294
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H63294
  • Gas Chromatography

    • Retention Index (Linear):

      1215.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 104110; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 206.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 78.9±20.4 °C
Index of Refraction: 1.532
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.07
Polar Surface Area: 12 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 143.0±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.132  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.004e+004
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6420.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.692E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -4.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6449
   Biowin2 (Non-Linear Model)     :   0.4733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6731  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2662
   Biowin6 (MITI Non-Linear Model):   0.1095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1425
 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):  16.4 Pa (0.123 mm Hg)
  Log Koa (Koawin est  ): 6.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-007 
       Octanol/air (Koa) model:  9.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-006 
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  7.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6221 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  873
      Log Koc:  2.941 

 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 = 0.978 (BCF = 9.514)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      735.3  hours   (30.64 days)
    Half-Life from Model Lake :       8127  hours   (338.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.50  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.194           3.44         1000       
   Water     27.8            900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 848 hr

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