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Search term: MF = 'C_{14}H_{11}Cl_{2}NOS'
ChemSpider 2D Image | O-(4-Methylphenyl) (2,4-dichlorophenyl)carbamothioate | C14H11Cl2NOS

O-(4-Methylphenyl) (2,4-dichlorophenyl)carbamothioate

  • Molecular FormulaC14H11Cl2NOS
  • Average mass312.214 Da
  • Monoisotopic mass310.993835 Da
  • ChemSpider ID789016

More details:

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

(2,4-Dichlorophényl)carbamothioate de O-(4-méthylphényle) [French] [ACD/IUPAC Name]
Carbamothioic acid, N-(2,4-dichlorophenyl)-, O-(4-methylphenyl) ester [ACD/Index Name]
O-(4-Methylphenyl) (2,4-dichlorophenyl)carbamothioate [ACD/IUPAC Name]
O-(4-Methylphenyl)-(2,4-dichlorphenyl)carbamothioat [German] [ACD/IUPAC Name]
444794-38-1 [RN]
AC1LICGU
AGN-PC-0JXU4E
MCULE-1991395766
MolPort-002-816-991
O-(4-methylphenyl) 2,4-dichlorophenylthiocarbamate
More...

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

AJ-087/15497001 [DBID]
ZINC00481164 [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: 397.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 194.0±30.7 °C
    Index of Refraction: 1.680
    Molar Refractivity: 84.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 5.14
    ACD/BCF (pH 5.5): 4745.08
    ACD/KOC (pH 5.5): 14895.21
    ACD/LogD (pH 7.4): 5.14
    ACD/BCF (pH 7.4): 4739.83
    ACD/KOC (pH 7.4): 14878.72
    Polar Surface Area: 53 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 222.4±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-007  (Modified Grain method)
    Subcooled liquid VP: 6.55E-006 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):  0.2668
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0060608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.912E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -5.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3683
   Biowin2 (Non-Linear Model)     :   0.0204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9745  (months      )
   Biowin4 (Primary Survey Model) :   3.1917  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1488
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0082
 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):  0.000873 Pa (6.55E-006 mm Hg)
  Log Koa (Koawin est  ): 10.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00344 
       Octanol/air (Koa) model:  0.0103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.11 
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.451 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1334 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  814.3
      Log Koc:  2.911 

 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 = 3.440 (BCF = 2753)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7391  hours   (308 days)
    Half-Life from Model Lake : 8.078E+004  hours   (3366 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.101           8.52         1000       
   Water     5.83            1.44e+003    1000       
   Soil      54.6            2.88e+003    1000       
   Sediment  39.5            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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