ChemSpider 2D Image | 2-Methyl-2-propanyl allyl[2-(phenylselanyl)-3-thienyl]carbamate | C18H21NO2SSe

2-Methyl-2-propanyl allyl[2-(phenylselanyl)-3-thienyl]carbamate

  • Molecular FormulaC18H21NO2SSe
  • Average mass394.390 Da
  • Monoisotopic mass395.045807 Da
  • ChemSpider ID9969602

More details:

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

2-Methyl-2-propanyl allyl[2-(phenylselanyl)-3-thienyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-allyl[2-(phenylselanyl)-3-thienyl]carbamat [German] [ACD/IUPAC Name]
Allyl[2-(phénylsélanyl)-3-thiényl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[2-(phenylseleno)-3-thienyl]-N-2-propen-1-yl-, 1,1-dimethylethyl ester [ACD/Index Name]

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

Density:
Boiling Point: 458.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.1±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5735.66
ACD/KOC (pH 5.5): 17060.26
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5735.67
ACD/KOC (pH 7.4): 17060.28
Polar Surface Area: 58 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-008  (Modified Grain method)
    Subcooled liquid VP: 9.58E-007 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):  0.007822
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.513E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -6.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5835
   Biowin2 (Non-Linear Model)     :   0.1815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0908  (months      )
   Biowin4 (Primary Survey Model) :   3.3238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3103
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3813
 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):  0.000128 Pa (9.58E-007 mm Hg)
  Log Koa (Koawin est  ): 13.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  4.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.459 
       Mackay model           :  0.653 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.4433 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 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): 0.556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.127E+004
      Log Koc:  4.495 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.847E-019  L/mol-sec
  Kb Half-Life at pH 8: 1.189E+017  years  
  Kb Half-Life at pH 7: 1.189E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.374 (BCF = 2.365e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.28E+005  hours   (9499 days)
    Half-Life from Model Lake : 2.487E+006  hours   (1.036E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.00949         1.49         1000       
   Water     1.72            1.44e+003    1000       
   Soil      36.9            2.88e+003    1000       
   Sediment  61.3            1.3e+004     0          
     Persistence Time: 4.89e+003 hr

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