ChemSpider 2D Image | N-[(1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-penten-2-yl)carbamothioyl]benzamide | C19H30N2O2SSi

N-[(1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-penten-2-yl)carbamothioyl]benzamide

  • Molecular FormulaC19H30N2O2SSi
  • Average mass378.604 Da
  • Monoisotopic mass378.179718 Da
  • ChemSpider ID9763710

More details:

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

Benzamide, N-[[[1-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-3-buten-1-yl]amino]thioxomethyl]- [ACD/Index Name]
N-[(1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-penten-2-yl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
N-[(1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-penten-2-yl)carbamothioyl]benzamide [ACD/IUPAC Name]
N-[(1-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-4-pentén-2-yl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.529
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1411.29
ACD/KOC (pH 5.5): 6251.31
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1309.74
ACD/KOC (pH 7.4): 5801.48
Polar Surface Area: 82 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 362.8±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-010  (Modified Grain method)
    Subcooled liquid VP: 5.88E-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):  0.04629
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30998 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.566E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -7.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9318
   Biowin2 (Non-Linear Model)     :   0.9565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0640  (months      )
   Biowin4 (Primary Survey Model) :   3.5638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0165
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6252
 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):  7.84E-006 Pa (5.88E-008 mm Hg)
  Log Koa (Koawin est  ): 13.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.383 
       Octanol/air (Koa) model:  14.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.2059 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.229E+004
      Log Koc:  4.348 

 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 = 3.765 (BCF = 5825)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.299E+006  hours   (1.791E+005 days)
    Half-Life from Model Lake :  4.69E+007  hours   (1.954E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.00822         1.32         1000       
   Water     3.34            1.44e+003    1000       
   Soil      47.9            2.88e+003    1000       
   Sediment  48.8            1.3e+004     0          
     Persistence Time: 4.09e+003 hr

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