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ChemSpider 2D Image | VV4900000 | C12H20O3Si

VV4900000

  • Molecular FormulaC12H20O3Si
  • Average mass240.371 Da
  • Monoisotopic mass240.118164 Da
  • ChemSpider ID12531

More details:

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

212-305-8 [EINECS]
780-69-8 [RN]
Benzene, (triethoxysilyl)- [ACD/Index Name]
MFCD00009065 [MDL number]
Phenyltriethoxysilane
Triethoxy(phenyl)silan [German] [ACD/IUPAC Name]
Triethoxy(phenyl)silane [ACD/IUPAC Name]
Triéthoxy(phényl)silane [French] [ACD/IUPAC Name]
Triethoxyphenylsilane
VV4900000
More...

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

QI310T2X15 [DBID]
175609_ALDRICH [DBID]
679291_ALDRICH [DBID]
79223_FLUKA [DBID]
CP0320 [DBID]
NSC 77115 [DBID]
NSC77115 [DBID]
UNII:QI310T2X15 [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: 236.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 102.5±26.2 °C
Index of Refraction: 1.475
Molar Refractivity: 68.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.00
ACD/KOC (pH 5.5): 572.47
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.00
ACD/KOC (pH 7.4): 572.47
Polar Surface Area: 28 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 29.2±5.0 dyne/cm
Molar Volume: 243.1±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) =  2.02
    Log Kow (Exper. database match) =  2.99
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00276  (Modified Grain method)
    BP  (exp database):  112-113 @ 10 mm Hg deg C
    Subcooled liquid VP: 0.0049 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):  74.73
       log Kow used: 2.99 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (exp database)
  Log Kaw used:  -3.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7612
   Biowin2 (Non-Linear Model)     :   0.8013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1876
   Biowin6 (MITI Non-Linear Model):   0.0783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4164
 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):  0.653 Pa (0.0049 mm Hg)
  Log Koa (Koawin est  ): 6.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E-006 
       Octanol/air (Koa) model:  4.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000166 
       Mackay model           :  0.000367 
       Octanol/air (Koa) model:  3.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4700 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.808E+004
      Log Koc:  4.764 

 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 = 1.602 (BCF = 40.02)
       log Kow used: 2.99 (expkow database)

 Volatilization from Water:
    Henry LC:  1.25E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       74.2  hours   (3.092 days)
    Half-Life from Model Lake :      939.5  hours   (39.14 days)

 Removal In Wastewater Treatment:
    Total removal:               6.25  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.46  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.556           12.5         1000       
   Water     18.9            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.422           8.1e+003     0          
     Persistence Time: 993 hr

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