ChemSpider 2D Image | O-Ethyl (4-iodophenyl)carbamothioate | C9H10INOS

O-Ethyl (4-iodophenyl)carbamothioate

  • Molecular FormulaC9H10INOS
  • Average mass307.151 Da
  • Monoisotopic mass306.952759 Da
  • ChemSpider ID2102839

More details:

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

(4-Iodophényl)carbamothioate de O-éthyle [French] [ACD/IUPAC Name]
Carbamothioic acid, N-(4-iodophenyl)-, O-ethyl ester [ACD/Index Name]
O-Ethyl (4-iodophenyl)carbamothioate [ACD/IUPAC Name]
O-ethyl N-(4-iodophenyl)carbamothioate
O-Ethyl-(4-iodphenyl)carbamothioat [German] [ACD/IUPAC Name]

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

Maybridge4_002817 [DBID]
ZINC00172822 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 312.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 142.7±28.4 °C
Index of Refraction: 1.691
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.83
ACD/KOC (pH 5.5): 1396.65
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.82
ACD/KOC (pH 7.4): 1396.56
Polar Surface Area: 53 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 175.3±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000191 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):  4.436
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.724E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -5.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.085
      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)    :  -0.5464
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4008
 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):  0.0255 Pa (0.000191 mm Hg)
  Log Koa (Koawin est  ): 9.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.000299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00424 
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  0.0233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2643 E-12 cm3/molecule-sec
      Half-Life =     0.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 2.366 (BCF = 232.2)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5346  hours   (222.8 days)
    Half-Life from Model Lake : 5.847E+004  hours   (2436 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.343           12.7         1000       
   Water     15.5            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  3.49            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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