ChemSpider 2D Image | 3-Chloro-N-ethylbenzylamine | C9H12ClN

3-Chloro-N-ethylbenzylamine

  • Molecular FormulaC9H12ClN
  • Average mass169.651 Da
  • Monoisotopic mass169.065826 Da
  • ChemSpider ID402738

More details:






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

[(3-chlorophenyl)methyl](ethyl)amine
39180-82-0 [RN]
3-Chloro-N-ethylbenzylamine
Benzenemethanamine, 3-chloro-N-ethyl- [ACD/Index Name]
N-(3-Chlorbenzyl)ethanamin [German] [ACD/IUPAC Name]
N-(3-Chlorobenzyl)ethanamine [ACD/IUPAC Name]
N-(3-Chlorobenzyl)éthanamine [French] [ACD/IUPAC Name]
(3-chlorobenzyl)ethylamine
(3-chlorobenzyl)-ethyl-amine
(3-Chloro-benzyl)-ethyl-amine
More...

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

AIDS011084 [DBID]
AIDS-011084 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 226.7±15.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.3±3.0 kJ/mol
    Flash Point: 90.9±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: 2.64
    ACD/LogD (pH 5.5): -0.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.25
    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) =  2.67
    
     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):  3293
           log Kow used: 2.67 (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:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.793E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.67  (KowWin est)
      Log Kaw used:  -4.268  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.938
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6382
       Biowin2 (Non-Linear Model)     :   0.4241
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6421  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4809  (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):  0.1685
     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  ): 6.938
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.68E-007 
           Octanol/air (Koa) model:  2.13E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.69E-005 
           Mackay model           :  3.74E-005 
           Octanol/air (Koa) model:  0.00017 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  83.9480 E-12 cm3/molecule-sec
          Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.529 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 = 1.357 (BCF = 22.73)
           log Kow used: 2.67 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.32E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      579.1  hours   (24.13 days)
        Half-Life from Model Lake :       6426  hours   (267.8 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.75  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.57  percent
        Total to Air:                0.07  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.149           3.06         1000       
       Water     21.7            900          1000       
       Soil      77.9            1.8e+003     1000       
       Sediment  0.245           8.1e+003     0          
         Persistence Time: 964 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement