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ChemSpider 2D Image | 1-Acetylthio-4-iodobenzene | C8H7IOS

1-Acetylthio-4-iodobenzene

  • Molecular FormulaC8H7IOS
  • Average mass278.110 Da
  • Monoisotopic mass277.926208 Da
  • ChemSpider ID9208351

More details:

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

1-Acetylthio-4-iodobenzene
1-Iodo-4-acetylthiobenzene
69746-43-6 [RN]
Éthanethioate de S-(4-iodophényle) [French] [ACD/IUPAC Name]
Ethanethioic acid, S-(4-iodophenyl) ester [ACD/Index Name]
S-(4-Iodophenyl) ethanethioate [ACD/IUPAC Name]
S-(4-Iodphenyl)-ethanthioat [German] [ACD/IUPAC Name]
1-[(4-IODOPHENYL)SULFANYL]ETHANONE
1-Iodo-4(S-acetylthio)benzene
4-IC6H4SAc
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point: 308.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.2±23.2 °C
Index of Refraction: 1.665
Molar Refractivity: 57.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.86
ACD/KOC (pH 5.5): 1018.75
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.86
ACD/KOC (pH 7.4): 1018.75
Polar Surface Area: 42 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 153.7±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000332  (Modified Grain method)
    Subcooled liquid VP: 0.00106 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):  22.15
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.485E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -3.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1435
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4660
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  0.141 Pa (0.00106 mm Hg)
  Log Koa (Koawin est  ): 7.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  4.76E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000766 
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.000381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7956 E-12 cm3/molecule-sec
      Half-Life =     5.957 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.9
      Log Koc:  2.179 

 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 = 1.888 (BCF = 77.26)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      339.6  hours   (14.15 days)
    Half-Life from Model Lake :       3844  hours   (160.2 days)

 Removal In Wastewater Treatment:
    Total removal:              10.36  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.05  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.89            143          1000       
   Water     17.7            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.924           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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