Found 33 results

Search term: MF = 'C_{17}H_{33}NO_{5}Si'
ChemSpider 2D Image | (1S)-1-[(1S,2S,3R,4R)-3-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-7-oxabicyclo[2.2.1]hept-2-yl]-2-methyl-2-nitro-1-propanol | C17H33NO5Si

(1S)-1-[(1S,2S,3R,4R)-3-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-7-oxabicyclo[2.2.1]hept-2-yl]-2-methyl-2-nitro-1-propanol

  • Molecular FormulaC17H33NO5Si
  • Average mass359.533 Da
  • Monoisotopic mass359.212799 Da
  • ChemSpider ID9835208

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1S)-1-[(1S,2S,3R,4R)-3-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-7-oxabicyclo[2.2.1]hept-2-yl]-2-methyl-2-nitro-1-propanol [ACD/IUPAC Name]
(1S)-1-[(1S,2S,3R,4R)-3-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-7-oxabicyclo[2.2.1]hept-2-yl]-2-methyl-2-nitro-1-propanol [German] [ACD/IUPAC Name]
(1S)-1-[(1S,2S,3R,4R)-3-({[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}méthyl)-7-oxabicyclo[2.2.1]hept-2-yl]-2-méthyl-2-nitro-1-propanol [French] [ACD/IUPAC Name]
7-Oxabicyclo[2.2.1]heptane-2-methanol, 3-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-α-(1-methyl-1-nitroethyl)-, (αS,1S,2S,3R,4R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 446.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.3±6.0 kJ/mol
Flash Point: 223.9±23.2 °C
Index of Refraction: 1.482
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 222.66
ACD/KOC (pH 5.5): 1667.44
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 222.66
ACD/KOC (pH 7.4): 1667.44
Polar Surface Area: 85 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 337.5±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-008  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  2.364
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1127.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.243E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -9.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0199
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1317  (months      )
   Biowin4 (Primary Survey Model) :   3.1418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0312
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7360
 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):  4.97E-005 Pa (3.73E-007 mm Hg)
  Log Koa (Koawin est  ): 13.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0603 
       Octanol/air (Koa) model:  6.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.685 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6464 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  879.1
      Log Koc:  2.944 

 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 = 1.978 (BCF = 95.16)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.828E+008  hours   (1.595E+007 days)
    Half-Life from Model Lake : 4.176E+009  hours   (1.74E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       5.04e-005       7.41         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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