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ChemSpider 2D Image | N-tert-Butylbenzenesulfinimidoyl chloride | C10H14ClNS

N-tert-Butylbenzenesulfinimidoyl chloride

  • Molecular FormulaC10H14ClNS
  • Average mass215.743 Da
  • Monoisotopic mass215.053543 Da
  • ChemSpider ID9542820

More details:

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

49591-20-0 [RN]
Benzenesulfinimidoyl chloride, N-(1,1-dimethylethyl)- [ACD/Index Name]
Chlorure de N-(2-méthyl-2-propanyl)benzènesulfinimidoyle [French] [ACD/IUPAC Name]
N-(1,1-Dimethylethyl)benzenesulfinimidoyl chloride
N-(2-Methyl-2-propanyl)benzenesulfinimidoyl chloride [ACD/IUPAC Name]
N-(2-Methyl-2-propanyl)benzolsulfinimidoylchlorid [German] [ACD/IUPAC Name]
N-tert-Butylbenzenesulfinimidoyl chloride
[49591-20-0] [RN]
530092-32-1 [RN]
MFCD03093621 [MDL number]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 314.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 143.9±23.2 °C
Index of Refraction: 1.550
Molar Refractivity: 61.6±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.56
ACD/KOC (pH 5.5): 1062.02
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.56
ACD/KOC (pH 7.4): 1062.02
Polar Surface Area: 32 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 193.6±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00741  (Modified Grain method)
    Subcooled liquid VP: 0.00761 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):  0.55
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.824E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5890
   Biowin2 (Non-Linear Model)     :   0.5053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1802
   Biowin6 (MITI Non-Linear Model):   0.0663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0042
 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):  1.01 Pa (0.00761 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000107 
       Mackay model           :  0.000236 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9187 E-12 cm3/molecule-sec
      Half-Life =    11.642 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6426
      Log Koc:  3.808 

 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 = 3.645 (BCF = 4415)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.00382 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.724  hours
    Half-Life from Model Lake :        142  hours   (5.915 days)

 Removal In Wastewater Treatment:
    Total removal:              91.14  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    84.79  percent
    Total to Air:                5.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.37            279          1000       
   Water     4.71            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  39              8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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