ChemSpider 2D Image | N,N'-Bis(2-cyanophenyl)ethanediamide | C16H10N4O2

N,N'-Bis(2-cyanophenyl)ethanediamide

  • Molecular FormulaC16H10N4O2
  • Average mass290.276 Da
  • Monoisotopic mass290.080383 Da
  • ChemSpider ID2388913

More details:

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

Ethanediamide, N1,N2-bis(2-cyanophenyl)- [ACD/Index Name]
N,N'-Bis(2-cyanophenyl)ethanediamide [ACD/IUPAC Name]
N,N'-Bis(2-cyanophényl)éthanediamide [French] [ACD/IUPAC Name]
N,N'-Bis(2-cyanphenyl)ethandiamid [German] [ACD/IUPAC Name]
MFCD02104245
N-(2-cyanophenyl)-N'-(2-cyanophenyl)ethane-1,2-diamide
n,n-bis(2-cyanophenyl)ethanediamide
N,N'-Bis-(2-cyano-phenyl)-oxalamide
N,N'-BIS(2-CYANOPHENYL)OXAMIDE
N1,N2-bis(2-cyanophenyl)oxalamide

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

BAS 01936854 [DBID]
ZINC04506284 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 77.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.09
ACD/KOC (pH 5.5): 168.93
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.05
ACD/KOC (pH 7.4): 168.26
Polar Surface Area: 106 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 73.4±5.0 dyne/cm
Molar Volume: 211.7±5.0 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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-013  (Modified Grain method)
    Subcooled liquid VP: 2.46E-010 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):  87.39
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.851E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -13.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6436
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3109
   Biowin6 (MITI Non-Linear Model):   0.0658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0631
 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):  3.28E-008 Pa (2.46E-010 mm Hg)
  Log Koa (Koawin est  ): 16.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.5 
       Octanol/air (Koa) model:  2.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0643 E-12 cm3/molecule-sec
      Half-Life =     0.710 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  244.1
      Log Koc:  2.388 

 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 = 1.048 (BCF = 11.18)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.202E+012  hours   (9.175E+010 days)
    Half-Life from Model Lake : 2.402E+013  hours   (1.001E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       2.42e-005       17           1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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