ChemSpider 2D Image | Dimethoxymethylphenylsilane | C9H14O2Si

Dimethoxymethylphenylsilane

  • Molecular FormulaC9H14O2Si
  • Average mass182.292 Da
  • Monoisotopic mass182.076309 Da
  • ChemSpider ID17184

More details:

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

(Dimethoxymethylsilyl)benzene
3027-21-2 [RN]
Benzene, (dimethoxymethylsilyl)- [ACD/Index Name]
Dimethoxy(methyl)phenylsilan [German] [ACD/IUPAC Name]
Dimethoxy(methyl)phenylsilane [ACD/IUPAC Name]
Diméthoxy(méthyl)phénylsilane [French] [ACD/IUPAC Name]
Dimethoxymethylphenylsilane
Methylphenyldimethoxysilane
4-16-00-01515 [Beilstein]
4-16-00-01515 (Beilstein Handbook Reference) [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R4782436VK [DBID]
68663_FLUKA [DBID]
BRN 1866944 [DBID]
NSC 93924 [DBID]
NSC93924 [DBID]
UNII:R4782436VK [DBID]
UNII-R4782436VK [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 199.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 80.6±0.0 °C
Index of Refraction: 1.475
Molar Refractivity: 52.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.99
ACD/KOC (pH 5.5): 1208.35
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.99
ACD/KOC (pH 7.4): 1208.35
Polar Surface Area: 18 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 26.2±5.0 dyne/cm
Molar Volume: 187.7±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1552
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75180 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.091E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -2.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7888
   Biowin2 (Non-Linear Model)     :   0.9020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8183  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2121
   Biowin6 (MITI Non-Linear Model):   0.1113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3384
 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):  24.7 Pa (0.185 mm Hg)
  Log Koa (Koawin est  ): 4.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-007 
       Octanol/air (Koa) model:  5.19E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.39E-006 
       Mackay model           :  9.73E-006 
       Octanol/air (Koa) model:  4.15E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7586 E-12 cm3/molecule-sec
      Half-Life =     2.846 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4660
      Log Koc:  3.668 

 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 = 0.687 (BCF = 4.868)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.21  hours
    Half-Life from Model Lake :      246.4  hours   (10.27 days)

 Removal In Wastewater Treatment:
    Total removal:               5.72  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                3.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.72            68.3         1000       
   Water     33              360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0961          3.24e+003    0          
     Persistence Time: 345 hr

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