ChemSpider 2D Image | S-(4-Iodophenyl) dimethylcarbamothioate | C9H10INOS

S-(4-Iodophenyl) dimethylcarbamothioate

  • Molecular FormulaC9H10INOS
  • Average mass307.151 Da
  • Monoisotopic mass306.952759 Da
  • ChemSpider ID9499197

More details:

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

Carbamothioic acid, N,N-dimethyl-, S-(4-iodophenyl) ester [ACD/Index Name]
Diméthylcarbamothioate de S-(4-iodophényle) [French] [ACD/IUPAC Name]
S-(4-Iodophenyl) dimethylcarbamothioate [ACD/IUPAC Name]
S-(4-Iodphenyl)-dimethylcarbamothioat [German] [ACD/IUPAC Name]
84695-07-8 [RN]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 339.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.3±28.4 °C
Index of Refraction: 1.664
Molar Refractivity: 65.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.97
ACD/KOC (pH 5.5): 1038.89
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.97
ACD/KOC (pH 7.4): 1038.89
Polar Surface Area: 46 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 176.8±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-006  (Modified Grain method)
    Subcooled liquid VP: 7.96E-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):  7.718
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.922E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -5.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0778
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5954
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2952
 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):  0.0106 Pa (7.96E-005 mm Hg)
  Log Koa (Koawin est  ): 8.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000283 
       Octanol/air (Koa) model:  0.000174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  0.0137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7088 E-12 cm3/molecule-sec
      Half-Life =     0.780 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.95
      Log Koc:  1.612 

 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 = 2.149 (BCF = 140.9)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5933  hours   (247.2 days)
    Half-Life from Model Lake : 6.487E+004  hours   (2703 days)

 Removal In Wastewater Treatment:
    Total removal:              18.45  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.421           18.7         1000       
   Water     15.5            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  1.8             8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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