ChemSpider 2D Image | (2Z)-2-(3-Chlorophenyl)-3-(1,2,5-trimethyl-1H-pyrrol-3-yl)acrylonitrile | C16H15ClN2

(2Z)-2-(3-Chlorophenyl)-3-(1,2,5-trimethyl-1H-pyrrol-3-yl)acrylonitrile

  • Molecular FormulaC16H15ClN2
  • Average mass270.757 Da
  • Monoisotopic mass270.092377 Da
  • ChemSpider ID764211

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(3-Chlorophenyl)-3-(1,2,5-trimethyl-1H-pyrrol-3-yl)acrylonitrile [ACD/IUPAC Name]
(2Z)-2-(3-Chlorophényl)-3-(1,2,5-triméthyl-1H-pyrrol-3-yl)acrylonitrile [French] [ACD/IUPAC Name]
(2Z)-2-(3-Chlorphenyl)-3-(1,2,5-trimethyl-1H-pyrrol-3-yl)acrylonitril [German] [ACD/IUPAC Name]
Benzeneacetonitrile, 3-chloro-α-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-, (αZ)- [ACD/Index Name]
(2Z)-2-(3-chlorophenyl)-3-(1,2,5-trimethyl-1H-pyrrol-3-yl)prop-2-enenitrile
2-(3-Chloro-phenyl)-3-(1,2,5-trimethyl-1H-pyrrol-3-yl)-acrylonitrile

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

ZINC00443483 [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: 411.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.7±28.7 °C
Index of Refraction: 1.569
Molar Refractivity: 81.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4721.71
ACD/KOC (pH 5.5): 14842.71
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4721.71
ACD/KOC (pH 7.4): 14842.71
Polar Surface Area: 29 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 37.0±7.0 dyne/cm
Molar Volume: 247.4±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-007  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  0.8221
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8493 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 :   8.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.726E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -6.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8526
   Biowin2 (Non-Linear Model)     :   0.9501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1621  (months      )
   Biowin4 (Primary Survey Model) :   3.0895  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1151
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9400
 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):  0.00133 Pa (1E-005 mm Hg)
  Log Koa (Koawin est  ): 11.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  0.0395 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0752 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.76 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.3120 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.005E+004
      Log Koc:  4.699 

 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 = 2.976 (BCF = 947.2)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+005  hours   (4490 days)
    Half-Life from Model Lake : 1.176E+006  hours   (4.899E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.0162          1.14         1000       
   Water     9.06            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  16.6            1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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