ChemSpider 2D Image | 1-(3,4-Dichlorophenyl)-3-oxo-2-butanyl thiocyanate | C11H9Cl2NOS

1-(3,4-Dichlorophenyl)-3-oxo-2-butanyl thiocyanate

  • Molecular FormulaC11H9Cl2NOS
  • Average mass274.166 Da
  • Monoisotopic mass272.978180 Da
  • ChemSpider ID4145814

More details:

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

1-(3,4-Dichlorophenyl)-3-oxo-2-butanyl thiocyanate [ACD/IUPAC Name]
1-(3,4-Dichlorophenyl)-3-oxobutan-2-yl thiocyanate
1-(3,4-Dichlorphenyl)-3-oxo-2-butanylthiocyanat [German] [ACD/IUPAC Name]
Thiocyanate de 1-(3,4-dichlorophényl)-3-oxo-2-butanyle [French] [ACD/IUPAC Name]
Thiocyanic acid, 1-[(3,4-dichlorophenyl)methyl]-2-oxopropyl ester [ACD/Index Name]
[(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] thiocyanate
[1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] thiocyanate
{1-[(3,4-dichlorophenyl)methyl]-2-oxopropyl}thiocarbonitrile
3-(cyanosulfanyl)-4-(3,4-dichlorophenyl)butan-2-one
4-(3,4-dichlorophenyl)-3-thiocyanatobutan-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 394.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 192.2±27.9 °C
    Index of Refraction: 1.587
    Molar Refractivity: 67.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 155.96
    ACD/KOC (pH 5.5): 1292.34
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 155.96
    ACD/KOC (pH 7.4): 1292.34
    Polar Surface Area: 66 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 200.5±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-006  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  41.11
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.106E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -7.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3137
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0828  (months      )
   Biowin4 (Primary Survey Model) :   3.0308  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0547
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0139
 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):  0.00391 Pa (2.93E-005 mm Hg)
  Log Koa (Koawin est  ): 10.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000768 
       Octanol/air (Koa) model:  0.00406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.027 
       Mackay model           :  0.0579 
       Octanol/air (Koa) model:  0.245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6990 E-12 cm3/molecule-sec
      Half-Life =     0.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  460.4
      Log Koc:  2.663 

 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 = 1.666 (BCF = 46.34)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.572E+005  hours   (2.321E+004 days)
    Half-Life from Model Lake : 6.078E+006  hours   (2.533E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.0088          13.7         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.312           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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