ChemSpider 2D Image | propanenitrile, 3,3'-((3-chloro-4-((2-chloro-4-nitrophenyl)azo)phenyl)imino)bis- | C18H14Cl2N6O2

propanenitrile, 3,3'-((3-chloro-4-((2-chloro-4-nitrophenyl)azo)phenyl)imino)bis-

  • Molecular FormulaC18H14Cl2N6O2
  • Average mass417.249 Da
  • Monoisotopic mass416.055542 Da
  • ChemSpider ID98884

  • Double-bond stereo - Double-bond stereo

More details:

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

3,3'-({3-Chlor-4-[(E)-(2-chlor-4-nitrophenyl)diazenyl]phenyl}imino)dipropannitril [German] [ACD/IUPAC Name]
3,3'-({3-Chloro-4-[(E)-(2-chloro-4-nitrophenyl)diazenyl]phenyl}imino)dipropanenitrile [ACD/IUPAC Name]
3,3'-({3-Chloro-4-[(E)-(2-chloro-4-nitrophényl)diazényl]phényl}imino)dipropanenitrile [French] [ACD/IUPAC Name]
68391-46-8 [RN]
propanenitrile, 3,3'-((3-chloro-4-((2-chloro-4-nitrophenyl)azo)phenyl)imino)bis-
Propanenitrile, 3,3'-[[3-chloro-4-[(E)-2-(2-chloro-4-nitrophenyl)diazenyl]phenyl]imino]bis- [ACD/Index Name]
69401-47-4 [RN]
Propanenitrile, 3,3'-[[3-chloro-4-[(2-chloro-4-nitrophenyl)azo]phenyl]imino]bis-
Propanenitrile, 3,3'-[[3-chloro-4-[2-(2-chloro-4-nitrophenyl)diazenyl]phenyl]imino]bis- [ACD/Index Name]
PROPANENITRILE,3,3'-[[3-CHLORO-4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]IMINO]BIS-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 685.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 368.5±31.5 °C
Index of Refraction: 1.640
Molar Refractivity: 109.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4488.74
ACD/KOC (pH 5.5): 14314.73
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4488.75
ACD/KOC (pH 7.4): 14314.76
Polar Surface Area: 121 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 303.0±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-012  (Modified Grain method)
    Subcooled liquid VP: 5.08E-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):  0.02584
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.547E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -14.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0459
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9744  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3355  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4449
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7260
 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):  6.77E-008 Pa (5.08E-010 mm Hg)
  Log Koa (Koawin est  ): 19.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.3 
       Octanol/air (Koa) model:  3.9E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4232 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.956 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    :  2.35E+004
      Log Koc:  4.371 

 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 = 1.000 (BCF = 10)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.766E+012  hours   (3.236E+011 days)
    Half-Life from Model Lake : 8.472E+013  hours   (3.53E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       6.33e-007       5.91         1000       
   Water     2.9             4.32e+003    1000       
   Soil      83              8.64e+003    1000       
   Sediment  14.1            3.89e+004    0          
     Persistence Time: 9.47e+003 hr

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