ChemSpider 2D Image | N,N'-Bis(4-methylphenyl)benzenecarboximidamide | C21H20N2

N,N'-Bis(4-methylphenyl)benzenecarboximidamide

  • Molecular FormulaC21H20N2
  • Average mass300.397 Da
  • Monoisotopic mass300.162659 Da
  • ChemSpider ID2105632

More details:






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

Benzenecarboximidamide, N,N'-bis(4-methylphenyl)- [ACD/Index Name]
N,N'-Bis(4-methylphenyl)benzenecarboximidamide [ACD/IUPAC Name]
N,N'-Bis(4-méthylphényl)benzènecarboximidamide [French] [ACD/IUPAC Name]
N,N'-Bis(4-methylphenyl)benzolcarboximidamid [German] [ACD/IUPAC Name]
[(1E)-2-(4-methylphenyl)-1-phenyl-2-azavinyl](4-methylphenyl)amine
N,N'-di(para-tolyl)benzamidine
N,N'-Di-p-tolyl-benzamidine

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

BIM-0004856.P001 [DBID]
CBMicro_005011 [DBID]
ZINC03685004 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 472.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.7±26.8 °C
Index of Refraction: 1.580
Molar Refractivity: 97.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 83.77
ACD/KOC (pH 5.5): 241.50
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1324.82
ACD/KOC (pH 7.4): 3819.50
Polar Surface Area: 24 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 37.7±7.0 dyne/cm
Molar Volume: 292.8±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.81E-008  (Modified Grain method)
    Subcooled liquid VP: 2.05E-006 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):  0.02084
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.861E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -6.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6082
   Biowin2 (Non-Linear Model)     :   0.4475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1738  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1495
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2077
 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):  0.000273 Pa (2.05E-006 mm Hg)
  Log Koa (Koawin est  ): 13.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  4.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.284 
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4443 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.779E+005
      Log Koc:  5.679 

 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 = 4.501 (BCF = 3.166e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.492E+005  hours   (6218 days)
    Half-Life from Model Lake : 1.628E+006  hours   (6.784E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.0219          4.11         1000       
   Water     2.07            900          1000       
   Soil      37.6            1.8e+003     1000       
   Sediment  60.3            8.1e+003     0          
     Persistence Time: 3.52e+003 hr




                    

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