ChemSpider 2D Image | (2E)-[(4R)-4-(2-Chlorophenyl)-1,3-dithiolan-2-ylidene](1H-imidazol-1-yl)acetonitrile | C14H10ClN3S2

(2E)-[(4R)-4-(2-Chlorophenyl)-1,3-dithiolan-2-ylidene](1H-imidazol-1-yl)acetonitrile

  • Molecular FormulaC14H10ClN3S2
  • Average mass319.832 Da
  • Monoisotopic mass319.000458 Da
  • ChemSpider ID8037563

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2E)-[(4R)-4-(2-Chlorophenyl)-1,3-dithiolan-2-ylidene](1H-imidazol-1-yl)acetonitrile [ACD/IUPAC Name]
(2E)-[(4R)-4-(2-Chlorophényl)-1,3-dithiolan-2-ylidène](1H-imidazol-1-yl)acétonitrile [French] [ACD/IUPAC Name]
(2E)-[(4R)-4-(2-Chlorphenyl)-1,3-dithiolan-2-yliden](1H-imidazol-1-yl)acetonitril [German] [ACD/IUPAC Name]
1H-Imidazole-1-acetonitrile, α-[(4R)-4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-, (αE)- [ACD/Index Name]
101530-10-3 [RN]
lanoconazole [INN]
UNII-4E7858311F

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

Density: 1.4±0.1 g/cm3
Boiling Point: 477.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 242.6±31.5 °C
Index of Refraction: 1.725
Molar Refractivity: 88.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 531.59
ACD/KOC (pH 5.5): 3092.82
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 541.09
ACD/KOC (pH 7.4): 3148.11
Polar Surface Area: 92 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 223.1±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-010  (Modified Grain method)
    Subcooled liquid VP: 3.22E-008 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):  14.98
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.467E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -9.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7199
   Biowin2 (Non-Linear Model)     :   0.7494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2034  (months      )
   Biowin4 (Primary Survey Model) :   3.1558  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0940
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3211
 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):  4.29E-006 Pa (3.22E-008 mm Hg)
  Log Koa (Koawin est  ): 12.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  1.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.2974 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.682 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.389E+004
      Log Koc:  4.143 

 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 = 1.583 (BCF = 38.29)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.941E+008  hours   (1.225E+007 days)
    Half-Life from Model Lake : 3.209E+009  hours   (1.337E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.000712        3.32         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.25            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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