ChemSpider 2D Image | N'-(4-Chloro-2-methylphenyl)imidoformamide | C8H9ClN2

N'-(4-Chloro-2-methylphenyl)imidoformamide

  • Molecular FormulaC8H9ClN2
  • Average mass168.624 Da
  • Monoisotopic mass168.045425 Da
  • ChemSpider ID38430

More details:

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

Methanimidamide, N'-(4-chloro-2-methylphenyl)- [ACD/Index Name]
N'-(4-Chlor-2-methylphenyl)imidoformamid [German] [ACD/IUPAC Name]
N'-(4-Chloro-2-methylphenyl)imidoformamide [ACD/IUPAC Name]
N'-(4-Chloro-2-méthylphényl)imidoformamide [French] [ACD/IUPAC Name]
57151-04-9 [RN]
Ddcdm
Didemethylchlorodimeform
Formamidine, N-(4-chloro-o-tolyl)-
Methanimidamide, N-(4-chloro-2-methylphenyl)- (9CI)
N-(4-Chloro-2-methylphenyl)methanimidamide
More...

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

BRN 2716596 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 312.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 142.7±30.7 °C
Index of Refraction: 1.562
Molar Refractivity: 46.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.58
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 3.86
ACD/KOC (pH 7.4): 51.43
Polar Surface Area: 38 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 39.1±7.0 dyne/cm
Molar Volume: 142.6±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0087  (Modified Grain method)
    Subcooled liquid VP: 0.0159 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):  8170
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56440 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.363E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5395
   Biowin2 (Non-Linear Model)     :   0.3049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5451  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2321
   Biowin6 (MITI Non-Linear Model):   0.1199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3901
 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):  2.12 Pa (0.0159 mm Hg)
  Log Koa (Koawin est  ): 7.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  9.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.11E-005 
       Mackay model           :  0.000113 
       Octanol/air (Koa) model:  0.000756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1061 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1921
      Log Koc:  3.284 

 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 = 1.005 (BCF = 10.12)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7383  hours   (307.6 days)
    Half-Life from Model Lake : 8.065E+004  hours   (3360 days)

 Removal In Wastewater Treatment:
    Total removal:               2.50  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.235           5.95         1000       
   Water     25.3            900          1000       
   Soil      74.3            1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 969 hr

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