Found 14 results

Search term: MF = 'C_{19}H_{34}O_{7}Si'
ChemSpider 2D Image | (3aR,5R,7R,7aS)-7-Hydroxy-5-{[2-(trimethylsilyl)ethoxy]methoxy}hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid | C19H34O7Si

(3aR,5R,7R,7aS)-7-Hydroxy-5-{[2-(trimethylsilyl)ethoxy]methoxy}hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid

  • Molecular FormulaC19H34O7Si
  • Average mass402.555 Da
  • Monoisotopic mass402.207367 Da
  • ChemSpider ID8891464

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aR,5R,7R,7aS)-7-Hydroxy-5-{[2-(trimethylsilyl)ethoxy]methoxy}hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-5-carbonsäure [German] [ACD/IUPAC Name]
(3aR,5R,7R,7aS)-7-Hydroxy-5-{[2-(trimethylsilyl)ethoxy]methoxy}hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid [ACD/IUPAC Name]
Acide (3aR,5R,7R,7aS)-7-hydroxy-5-{[2-(triméthylsilyl)éthoxy]méthoxy}hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylique [French] [ACD/IUPAC Name]
Spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylic acid, hexahydro-7-hydroxy-5-[[2-(trimethylsilyl)ethoxy]methoxy]-, (3aR,5R,7R,7aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.5±6.0 kJ/mol
Flash Point: 273.9±30.1 °C
Index of Refraction: 1.518
Molar Refractivity: 102.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.13
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 94 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 339.0±5.0 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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 8.17E-010 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):  13.57
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.216E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -14.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9700
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3228
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4243
 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):  1.09E-007 Pa (8.17E-010 mm Hg)
  Log Koa (Koawin est  ): 18.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.5 
       Octanol/air (Koa) model:  6.49E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.6428 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.011E+013  hours   (8.381E+011 days)
    Half-Life from Model Lake : 2.194E+014  hours   (9.143E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       6.21e-007       3.74         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.65            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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