ChemSpider 2D Image | 3-Chlor-2,6-diethylanilin | C10H14ClN

3-Chlor-2,6-diethylanilin

  • Molecular FormulaC10H14ClN
  • Average mass183.678 Da
  • Monoisotopic mass183.081482 Da
  • ChemSpider ID519710

More details:

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

3-Chlor-2,6-diethylanilin
3-Chlor-2,6-diethylanilin [German] [ACD/IUPAC Name]
3-Chloro-2,6-diethylaniline [ACD/IUPAC Name]
3-Chloro-2,6-diéthylaniline [French] [ACD/IUPAC Name]
67330-62-5 [RN]
Benzenamine, 3-chloro-2,6-diethyl- [ACD/Index Name]
"3-CHLORO-2,6-DIETHYLANILINE"|"3-CHLORO-2,6-DIETHYLANILINE"
[67330-62-5] [RN]
3-chloro,2,6-diethylaniline
3-chloro-2,6-diethylbenzenamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00074880 [DBID]
329150_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 278.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 121.9±25.9 °C
Index of Refraction: 1.557
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 144.82
ACD/KOC (pH 5.5): 1224.26
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.36
ACD/KOC (pH 7.4): 1228.80
Polar Surface Area: 26 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 169.3±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00155  (Modified Grain method)
    Subcooled liquid VP: 0.0042 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):  30.2
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-006  atm-m3/mole
   Group Method:   5.11E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -3.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3533
   Biowin2 (Non-Linear Model)     :   0.0857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1719  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0800
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4376
 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):  0.56 Pa (0.0042 mm Hg)
  Log Koa (Koawin est  ): 7.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36E-006 
       Octanol/air (Koa) model:  1.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000193 
       Mackay model           :  0.000428 
       Octanol/air (Koa) model:  0.000999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.6009 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  755.6
      Log Koc:  2.878 

 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 = 2.224 (BCF = 167.5)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      156.7  hours   (6.528 days)
    Half-Life from Model Lake :       1823  hours   (75.95 days)

 Removal In Wastewater Treatment:
    Total removal:              22.03  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.55  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.1             2.24         1000       
   Water     17.2            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  2.54            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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