ChemSpider 2D Image | (2Z)-3-(3,5-Dichlorophenyl)-2-(3-pyridinyl)acrylonitrile | C14H8Cl2N2

(2Z)-3-(3,5-Dichlorophenyl)-2-(3-pyridinyl)acrylonitrile

  • Molecular FormulaC14H8Cl2N2
  • Average mass275.133 Da
  • Monoisotopic mass274.006439 Da
  • ChemSpider ID4751145

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-(3,5-Dichlorophenyl)-2-(3-pyridinyl)acrylonitrile [ACD/IUPAC Name]
(2Z)-3-(3,5-Dichlorophényl)-2-(3-pyridinyl)acrylonitrile [French] [ACD/IUPAC Name]
(2Z)-3-(3,5-Dichlorphenyl)-2-(3-pyridinyl)acrylonitril [German] [ACD/IUPAC Name]
136831-49-7 [RN]
3-Pyridineacetonitrile, α-((3,5-dichlorophenyl)methylene)-
3-Pyridineacetonitrile, α-[(3,5-dichlorophenyl)methylene]-, (αZ)- [ACD/Index Name]
(2Z)-3-(3,5-DICHLOROPHENYL)-2-(PYRIDIN-3-YL)PROP-2-ENENITRILE
(Z)-3-(3,5-dichlorophenyl)-2-pyridin-3-ylprop-2-enenitrile
?-[(3,5-dichlorophenyl)methylene]-3-pyridineacetonitrile
138989-57-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RG-14620 [DBID]
RG 14620 [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: 418.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 206.7±28.7 °C
    Index of Refraction: 1.657
    Molar Refractivity: 74.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1224.94
    ACD/KOC (pH 5.5): 5632.21
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1238.65
    ACD/KOC (pH 7.4): 5695.26
    Polar Surface Area: 37 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 203.0±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-007  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  6.387
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.32 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.713E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -8.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4041
   Biowin2 (Non-Linear Model)     :   0.1275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8814  (months      )
   Biowin4 (Primary Survey Model) :   3.0362  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0078
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0689
 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):  0.00144 Pa (1.08E-005 mm Hg)
  Log Koa (Koawin est  ): 11.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  0.152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.07 
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1590 E-12 cm3/molecule-sec
      Half-Life =     0.706 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.467 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.308E+004
      Log Koc:  4.520 

 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 = 2.151 (BCF = 141.7)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.905E+006  hours   (2.044E+005 days)
    Half-Life from Model Lake : 5.351E+007  hours   (2.229E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.00102         9.54         1000       
   Water     8.9             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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