ChemSpider 2D Image | N-(2,6-Dichlorophenyl)-1,3-dimethyl-2-imidazolidinimine | C11H13Cl2N3

N-(2,6-Dichlorophenyl)-1,3-dimethyl-2-imidazolidinimine

  • Molecular FormulaC11H13Cl2N3
  • Average mass258.147 Da
  • Monoisotopic mass257.048645 Da
  • ChemSpider ID110096

More details:

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

2,6-dichloro-n-(1,3-dimethyl-2-imidazolidinylidene)benzenamine
Benzenamine, 2,6-dichloro-N-(1,3-dimethyl-2-imidazolidinylidene)- [ACD/Index Name]
N-(2,6-Dichlorophenyl)-1,3-dimethyl-2-imidazolidinimine [ACD/IUPAC Name]
N-(2,6-Dichlorophényl)-1,3-diméthyl-2-imidazolidinimine [French] [ACD/IUPAC Name]
N-(2,6-Dichlorphenyl)-1,3-dimethyl-2-imidazolidinimin [German] [ACD/IUPAC Name]
41061-97-6 [RN]
Imidazolidine,2-(2,6-dichlorophenylimino)-1,3-dimethyl-
N,N'-Dimethylclonidine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 359.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 171.1±30.7 °C
Index of Refraction: 1.610
Molar Refractivity: 67.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.24
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 14.41
Polar Surface Area: 19 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 195.9±7.0 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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000379 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):  2309
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.105E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -8.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2598
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2155  (months      )
   Biowin4 (Primary Survey Model) :   3.1446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0214
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6539
 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):  0.0505 Pa (0.000379 mm Hg)
  Log Koa (Koawin est  ): 10.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E-005 
       Octanol/air (Koa) model:  0.0169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00214 
       Mackay model           :  0.00473 
       Octanol/air (Koa) model:  0.575 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.2636 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8226
      Log Koc:  3.915 

 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 = 1.079 (BCF = 12)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.296E+007  hours   (5.399E+005 days)
    Half-Life from Model Lake : 1.414E+008  hours   (5.89E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.000449        1.72         1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

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