Found 10 results

Search term: MF = 'C_{23}H_{45}NO_{4}Si'

ChemSpider 2D Image | 2-Methyl-2-propanyl {(1Z,2R)-1-[(2S)-2-{[isopropoxy(dimethyl)silyl]methyl}cyclopentylidene]-3-[(2-methyl-2-propanyl)oxy]-2-propanyl}carbamate | C23H45NO4Si

2-Methyl-2-propanyl {(1Z,2R)-1-[(2S)-2-{[isopropoxy(dimethyl)silyl]methyl}cyclopentylidene]-3-[(2-methyl-2-propanyl)oxy]-2-propanyl}carbamate

  • Molecular FormulaC23H45NO4Si
  • Average mass427.693 Da
  • Monoisotopic mass427.311798 Da
  • ChemSpider ID9287891
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

{(1Z,2R)-1-[(2S)-2-{[Isopropoxy(diméthyl)silyl]méthyl}cyclopentylidène]-3-[(2-méthyl-2-propanyl)oxy]-2-propanyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {(1Z,2R)-1-[(2S)-2-{[isopropoxy(dimethyl)silyl]methyl}cyclopentylidene]-3-[(2-methyl-2-propanyl)oxy]-2-propanyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{(1Z,2R)-1-[(2S)-2-{[isopropoxy(dimethyl)silyl]methyl}cyclopentyliden]-3-[(2-methyl-2-propanyl)oxy]-2-propanyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1R)-2-(1,1-dimethylethoxy)-1-[(Z)-[(2S)-2-[[dimethyl(1-methylethoxy)silyl]methyl]cyclopentylidene]methyl]ethyl]-, 1,1-dimethylethyl ester [ACD/Index 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: 475.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 241.1±27.3 °C
Index of Refraction: 1.487
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 41490.35
ACD/KOC (pH 5.5): 70324.93
ACD/LogD (pH 7.4): 6.38
ACD/BCF (pH 7.4): 41487.98
ACD/KOC (pH 7.4): 70320.91
Polar Surface Area: 57 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 436.2±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) =  7.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-007  (Modified Grain method)
    Subcooled liquid VP: 4.9E-006 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):  0.001103
       log Kow used: 7.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.378E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.34  (KowWin est)
  Log Kaw used:  -6.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0918
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7744  (months      )
   Biowin4 (Primary Survey Model) :   3.1077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3876
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5592
 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):  0.000653 Pa (4.9E-006 mm Hg)
  Log Koa (Koawin est  ): 13.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00459 
       Octanol/air (Koa) model:  13.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.142 
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.6165 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.766 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.43E+005
      Log Koc:  5.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.340 (BCF = 2.188e+004)
       log Kow used: 7.34 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.272E+005  hours   (5300 days)
    Half-Life from Model Lake : 1.388E+006  hours   (5.782E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00392         0.451        1000       
   Water     1.44            1.44e+003    1000       
   Soil      32              2.88e+003    1000       
   Sediment  66.5            1.3e+004     0          
     Persistence Time: 4.81e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement