ChemSpider 2D Image | Triisopropylsilyl [3-(4-hydroxy-3-methoxyphenyl)propyl]carbamate | C20H35NO4Si

Triisopropylsilyl [3-(4-hydroxy-3-methoxyphenyl)propyl]carbamate

  • Molecular FormulaC20H35NO4Si
  • Average mass381.582 Da
  • Monoisotopic mass381.233521 Da
  • ChemSpider ID9069490

More details:

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

[3-(4-Hydroxy-3-méthoxyphényl)propyl]carbamate de triisopropylsilyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[3-(4-hydroxy-3-methoxyphenyl)propyl]-, tris(1-methylethyl)silyl ester [ACD/Index Name]
Triisopropylsilyl [3-(4-hydroxy-3-methoxyphenyl)propyl]carbamate [ACD/IUPAC Name]
Triisopropylsilyl-[3-(4-hydroxy-3-methoxyphenyl)propyl]carbamat [German] [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: 1.494
Molar Refractivity: 109.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1858.64
ACD/KOC (pH 5.5): 7615.26
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1855.37
ACD/KOC (pH 7.4): 7601.84
Polar Surface Area: 68 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 375.4±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-008  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  0.01138
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.898E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -9.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8683
   Biowin2 (Non-Linear Model)     :   0.7899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2450
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3158
 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):  5.95E-005 Pa (4.46E-007 mm Hg)
  Log Koa (Koawin est  ): 15.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0504 
       Octanol/air (Koa) model:  2.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.646 
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0391 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.724 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.944E+005
      Log Koc:  5.289 

 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 = 4.298 (BCF = 1.987e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.463E+008  hours   (6.094E+006 days)
    Half-Life from Model Lake : 1.595E+009  hours   (6.648E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       9.18e-005       4.35         1000       
   Water     2.2             900          1000       
   Soil      43.3            1.8e+003     1000       
   Sediment  54.5            8.1e+003     0          
     Persistence Time: 3.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement