ChemSpider 2D Image | 3-chloro-N-methylBenzeneethanamine | C9H12ClN

3-chloro-N-methylBenzeneethanamine

  • Molecular FormulaC9H12ClN
  • Average mass169.651 Da
  • Monoisotopic mass169.065826 Da
  • ChemSpider ID8758650

More details:

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

2-(3-Chlorophenyl)-N-methylethanamine [ACD/IUPAC Name]
2-(3-Chlorophényl)-N-méthyléthanamine [French] [ACD/IUPAC Name]
2-(3-Chlorphenyl)-N-methylethanamin [German] [ACD/IUPAC Name]
3-chloro-N-methylBenzeneethanamine
52516-20-8 [RN]
Benzeneethanamine, 3-chloro-N-methyl- [ACD/Index Name]
[2-(3-chlorophenyl)ethyl](methyl)amine
[2-(3-chlorophenyl)ethyl]methylamine
[2-(3-Chloro-phenyl)-ethyl]-methyl-amine
[52516-20-8] [RN]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 237.0±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.4±3.0 kJ/mol
    Flash Point: 97.1±20.4 °C
    Index of Refraction: 1.525
    Molar Refractivity: 48.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): -0.56
    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): 1.38
    Polar Surface Area: 12 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 159.5±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0412  (Modified Grain method)
    Subcooled liquid VP: 0.0481 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):  5102
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2032.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-006  atm-m3/mole
   Group Method:   3.88E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.803E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -4.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6929
   Biowin2 (Non-Linear Model)     :   0.5674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2739
   Biowin6 (MITI Non-Linear Model):   0.1120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0540
 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):  6.41 Pa (0.0481 mm Hg)
  Log Koa (Koawin est  ): 6.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68E-007 
       Octanol/air (Koa) model:  1.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.69E-005 
       Mackay model           :  3.74E-005 
       Octanol/air (Koa) model:  0.000103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.5060 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.72E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1610
      Log Koc:  3.207 

 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 = 1.185 (BCF = 15.31)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1967  hours   (81.95 days)
    Half-Life from Model Lake : 2.157E+004  hours   (898.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.98  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.159           3.23         1000       
   Water     23.6            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 936 hr

    Click to predict properties on the Chemicalize site


    Advertisement