ChemSpider 2D Image | N-(4-chlorophenyl)-N-methylethylenediamine | C9H13ClN2

N-(4-chlorophenyl)-N-methylethylenediamine

  • Molecular FormulaC9H13ClN2
  • Average mass184.666 Da
  • Monoisotopic mass184.076721 Da
  • ChemSpider ID80297

More details:

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

1,2-Ethanediamine, N1-(4-chlorophenyl)-N1-methyl- [ACD/Index Name]
21647-84-7 [RN]
244-495-3 [EINECS]
N-(4-Chlorophenyl)-N-methyl-1,2-ethanediamine [ACD/IUPAC Name]
N-(4-Chlorophényl)-N-méthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
n-(4-chlorophenyl)-n-methylethane-1,2-diamine
N-(4-chlorophenyl)-N-methylethylenediamine
N-(4-Chlorphenyl)-N-methyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N1-(4-Chlorophenyl)-N1-methyl-1,2-ethanediamine
MFCD10031344
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 291.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 129.9±21.8 °C
Index of Refraction: 1.587
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.46
Polar Surface Area: 29 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 159.6±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00446  (Modified Grain method)
    Subcooled liquid VP: 0.0101 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):  1.441e+004
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28160 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.521E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -6.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4258
   Biowin2 (Non-Linear Model)     :   0.0605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1712  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2495
   Biowin6 (MITI Non-Linear Model):   0.0579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8731
 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):  1.35 Pa (0.0101 mm Hg)
  Log Koa (Koawin est  ): 8.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-006 
       Octanol/air (Koa) model:  4.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-005 
       Mackay model           :  0.000178 
       Octanol/air (Koa) model:  0.00381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4226 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  334.2
      Log Koc:  2.524 

 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 = 0.713 (BCF = 5.165)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.177E+004  hours   (3824 days)
    Half-Life from Model Lake : 1.001E+006  hours   (4.172E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0593          2.97         1000       
   Water     28.6            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0932          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

Click to predict properties on the Chemicalize site


Advertisement