ChemSpider 2D Image | 5433281 | C11H6Cl2N2

5433281

  • Molecular FormulaC11H6Cl2N2
  • Average mass237.085 Da
  • Monoisotopic mass235.990799 Da
  • ChemSpider ID82824

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1H-Pyrrole-3-carbonitrile, 4-(2,3-dichlorophenyl)- [ACD/Index Name]
4-(2,3-Dichlorophenyl)-1H-pyrrole-3-carbonitrile [ACD/IUPAC Name]
4-(2,3-Dichlorophényl)-1H-pyrrole-3-carbonitrile [French] [ACD/IUPAC Name]
4-(2,3-Dichlorphenyl)-1H-pyrrol-3-carbonitril [German] [ACD/IUPAC Name]
5433281
74738-17-3 [RN]
FENPICLONIL
MFCD00144304
UX9347500
1H-Pyrrole-3-carbonitrile,4-(2,3-dichlorophenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36532_RIEDEL [DBID]
BRN 5433281 [DBID]
C14268 [DBID]
CGA 142705 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2067 (estimated with error: 89) NIST Spectra mainlib_320559, replib_320503
    • Retention Index (Normal Alkane):

      2410.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 74738173; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      2450.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 74738173; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 437.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.4±28.7 °C
Index of Refraction: 1.657
Molar Refractivity: 59.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 557.48
ACD/KOC (pH 5.5): 3216.26
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 557.48
ACD/KOC (pH 7.4): 3216.26
Polar Surface Area: 40 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 162.1±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) =  3.48
    Log Kow (Exper. database match) =  3.86
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-006  (Modified Grain method)
    MP  (exp database):  147 deg C
    VP  (exp database):  8.30E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 1.34E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.646
       log Kow used: 3.86 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.8 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9544 mg/L
    Wat Sol (Exper. database match) =  4.80
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-009  atm-m3/mole
   Group Method:   3.70E-009  atm-m3/mole
   Exper Database: 5.39E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.712E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (exp database)
  Log Kaw used:  -6.657  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5768
   Biowin2 (Non-Linear Model)     :   0.5634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1797  (months      )
   Biowin4 (Primary Survey Model) :   3.1098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1319
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4456
 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):  0.000179 Pa (1.34E-006 mm Hg)
  Log Koa (Koawin est  ): 10.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  0.00807 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  0.392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2183 E-12 cm3/molecule-sec
      Half-Life =     0.587 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5609
      Log Koc:  3.749 

 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 = 2.272 (BCF = 187.2)
       log Kow used: 3.86 (expkow database)

 Volatilization from Water:
    Henry LC:  5.39E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.673E+005  hours   (6969 days)
    Half-Life from Model Lake : 1.825E+006  hours   (7.603E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0244          14.1         1000       
   Water     9.03            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  1.92            1.3e+004     0          
     Persistence Time: 2.75e+003 hr




                    

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