ChemSpider 2D Image | MFCD00019854 | C13H15N3

MFCD00019854

  • Molecular FormulaC13H15N3
  • Average mass213.278 Da
  • Monoisotopic mass213.126602 Da
  • ChemSpider ID79262

More details:

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

18934-20-8 [RN]
242-686-6 [EINECS]
3,3'-(m-Tolylimino)dipropionitrile
3,3'-(m-tolylimino)dipropiononitrile
3,3'-[(3-Methylphenyl)imino]dipropanenitrile [ACD/IUPAC Name]
3,3'-[(3-Méthylphényl)imino]dipropanenitrile [French] [ACD/IUPAC Name]
3,3'-[(3-Methylphenyl)imino]dipropannitril [German] [ACD/IUPAC Name]
MFCD00019854
Propanenitrile, 3,3'-((3-methylphenyl)imino)bis-
Propanenitrile, 3,3'-[(3-methylphenyl)imino]bis- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02163494 [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: 433.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 197.7±15.2 °C
Index of Refraction: 1.562
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.76
ACD/KOC (pH 5.5): 201.39
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.13
ACD/KOC (pH 7.4): 207.65
Polar Surface Area: 51 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 196.5±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-006  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  657.3
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3741.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.733E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -8.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1094
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2334  (months      )
   Biowin4 (Primary Survey Model) :   3.0531  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4081
   Biowin6 (MITI Non-Linear Model):   0.1828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8883
 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):  0.00523 Pa (3.92E-005 mm Hg)
  Log Koa (Koawin est  ): 10.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000574 
       Octanol/air (Koa) model:  0.0115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0203 
       Mackay model           :  0.0439 
       Octanol/air (Koa) model:  0.479 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6572 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1022
      Log Koc:  3.010 

 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 = 0.643 (BCF = 4.395)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.979E+007  hours   (1.241E+006 days)
    Half-Life from Model Lake :  3.25E+008  hours   (1.354E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.00024         1.27         1000       
   Water     29.1            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

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