ChemSpider 2D Image | (2E)-2-Benzylidene-1,1-dimethyl-1,2-dihydro-1-benzosiline | C18H18Si

(2E)-2-Benzylidene-1,1-dimethyl-1,2-dihydro-1-benzosiline

  • Molecular FormulaC18H18Si
  • Average mass262.421 Da
  • Monoisotopic mass262.117767 Da
  • ChemSpider ID9098604
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Benzyliden-1,1-dimethyl-1,2-dihydro-1-benzosilin [German] [ACD/IUPAC Name]
(2E)-2-Benzylidene-1,1-dimethyl-1,2-dihydro-1-benzosiline [ACD/IUPAC Name]
(2E)-2-Benzylidène-1,1-diméthyl-1,2-dihydro-1-benzosiline [French] [ACD/IUPAC Name]
1-Benzosilin, 1,2-dihydro-1,1-dimethyl-2-(phenylmethylene)-, (2E)- [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: 393.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 178.4±18.7 °C
Index of Refraction: 1.596
Molar Refractivity: 85.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 0 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 36.5±5.0 dyne/cm
Molar Volume: 251.5±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000209 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):  0.01863
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.875E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -2.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7507
   Biowin2 (Non-Linear Model)     :   0.7467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0248
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1843
 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):  0.0279 Pa (0.000209 mm Hg)
  Log Koa (Koawin est  ): 9.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  0.00045 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00387 
       Mackay model           :  0.00854 
       Octanol/air (Koa) model:  0.0347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.9655 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.662 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.00621 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.183E+005
      Log Koc:  5.503 

 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 = 4.720 (BCF = 5.243e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.000157 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.694  hours
    Half-Life from Model Lake :      219.8  hours   (9.157 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0033          0.2          1000       
   Water     2.11            900          1000       
   Soil      29.1            1.8e+003     1000       
   Sediment  68.8            8.1e+003     0          
     Persistence Time: 2.97e+003 hr




                    

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