ChemSpider 2D Image | N-Cyano-N'-(3-methylphenyl)benzenecarboximidamide | C15H13N3

N-Cyano-N'-(3-methylphenyl)benzenecarboximidamide

  • Molecular FormulaC15H13N3
  • Average mass235.284 Da
  • Monoisotopic mass235.110947 Da
  • ChemSpider ID117828

More details:

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

Benzenecarboximidamide, N-cyano-N'-(3-methylphenyl)- [ACD/Index Name]
N-Cyan-N'-(3-methylphenyl)benzolcarboximidamid [German] [ACD/IUPAC Name]
N-Cyano-N'-(3-methylphenyl)benzenecarboximidamide [ACD/IUPAC Name]
N-Cyano-N'-(3-méthylphényl)benzènecarboximidamide [French] [ACD/IUPAC Name]
80949-07-1 [RN]
N-(3-methylphenyl)-N'-cyanobenzamidine
NMPCB

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

Density: 1.1±0.1 g/cm3
Boiling Point: 385.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 187.0±25.9 °C
Index of Refraction: 1.584
Molar Refractivity: 74.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.87
ACD/KOC (pH 5.5): 1018.71
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.88
ACD/KOC (pH 7.4): 1018.83
Polar Surface Area: 48 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 222.4±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-006  (Modified Grain method)
    Subcooled liquid VP: 1.69E-005 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):  6.866
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1037.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.358E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -5.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8183
   Biowin2 (Non-Linear Model)     :   0.8853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1276
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1764
 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):  0.00225 Pa (1.69E-005 mm Hg)
  Log Koa (Koawin est  ): 9.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  0.000966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0459 
       Mackay model           :  0.0963 
       Octanol/air (Koa) model:  0.0717 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6361 E-12 cm3/molecule-sec
      Half-Life =     1.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.83E+004
      Log Koc:  4.452 

 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 = 2.562 (BCF = 364.8)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8317  hours   (346.5 days)
    Half-Life from Model Lake : 9.086E+004  hours   (3786 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.405           33.6         1000       
   Water     13.1            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  5.39            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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