ChemSpider 2D Image | 2-[(4-tert-butylphenyl)sulfonyl]-N-hydroxyethanimidamide | C12H18N2O3S

2-[(4-tert-butylphenyl)sulfonyl]-N-hydroxyethanimidamide

  • Molecular FormulaC12H18N2O3S
  • Average mass270.348 Da
  • Monoisotopic mass270.103821 Da
  • ChemSpider ID3767238

More details:

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

1-((4-(tert-Butyl)phenyl)sulfonyl)-2-(hydroxyimino)eth-2-ylamine
2-[(4-tert-butylphenyl)sulfonyl]-N-hydroxyethanimidamide
2-[[4-(1,1-Dimethylethyl)phenyl]sulfonyl]-N-hydroxyethanimidamide
884504-70-5 [RN]
Ethanimidamide, 2-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-N-hydroxy- [ACD/Index Name]
ethanimidamide, 2-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-N'-hydroxy-, (1E)-
N-Hydroxy-2-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}ethanimidamid [German] [ACD/IUPAC Name]
N-Hydroxy-2-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}ethanimidamide [ACD/IUPAC Name]
N-Hydroxy-2-{[4-(2-méthyl-2-propanyl)phényl]sulfonyl}éthanimidamide [French] [ACD/IUPAC Name]
(Z)-2-(4-TERT-BUTYLBENZENESULFONYL)-N`-HYDROXYETHANIMIDAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00170889 [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: 483.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 246.5±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 70.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.39
ACD/KOC (pH 5.5): 145.62
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.40
ACD/KOC (pH 7.4): 145.82
Polar Surface Area: 101 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 219.2±7.0 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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-009  (Modified Grain method)
    Subcooled liquid VP: 3.86E-008 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):  3224
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7401.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.721E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -11.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4349
   Biowin2 (Non-Linear Model)     :   0.0722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0590
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0926
 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):  5.15E-006 Pa (3.86E-008 mm Hg)
  Log Koa (Koawin est  ): 12.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  1.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3811 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7017
      Log Koc:  3.846 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.646E+010  hours   (1.519E+009 days)
    Half-Life from Model Lake : 3.978E+011  hours   (1.657E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.43e-006       8.18         1000       
   Water     41.9            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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