ChemSpider 2D Image | N-Acetyl-4-S-cysteaminylphenol | C10H13NO2S

N-Acetyl-4-S-cysteaminylphenol

  • Molecular FormulaC10H13NO2S
  • Average mass211.281 Da
  • Monoisotopic mass211.066696 Da
  • ChemSpider ID110851

More details:

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

91281-32-2 [RN]
Acetamide, N-[2-[(4-hydroxyphenyl)thio]ethyl]- [ACD/Index Name]
N-{2-[(4-Hydroxyphenyl)sulfanyl]ethyl}acetamid [German] [ACD/IUPAC Name]
N-{2-[(4-Hydroxyphenyl)sulfanyl]ethyl}acetamide [ACD/IUPAC Name]
N-{2-[(4-Hydroxyphényl)sulfanyl]éthyl}acétamide [French] [ACD/IUPAC Name]
N-Acetyl-4-S-cysteaminylphenol
[91281-32-2] [RN]
A-1095
Acetamide, N-(2-((4-hydroxyphenyl)thio)ethyl)-
MFCD07779474 [MDL number]
More...

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

5935366 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 460.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 232.4±24.6 °C
    Index of Refraction: 1.597
    Molar Refractivity: 58.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.23
    ACD/KOC (pH 5.5): 128.92
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.20
    ACD/KOC (pH 7.4): 128.24
    Polar Surface Area: 75 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 53.5±5.0 dyne/cm
    Molar Volume: 171.9±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-008  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  1.753e+004
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76270 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.438E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -12.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9729
   Biowin2 (Non-Linear Model)     :   0.9736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7880  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4066
   Biowin6 (MITI Non-Linear Model):   0.3014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0604
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 13.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  9.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8812 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1741
      Log Koc:  3.241 

 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 = 0.129 (BCF = 1.344)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.177E+011  hours   (4.904E+009 days)
    Half-Life from Model Lake : 1.284E+012  hours   (5.35E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.37e-007       6.44         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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