ChemSpider 2D Image | Methyl (5,5-dimethyl-5,10-dihydro[1]benzosilino[3,2-c]pyridin-10-yl)carbamate | C16H18N2O2Si

Methyl (5,5-dimethyl-5,10-dihydro[1]benzosilino[3,2-c]pyridin-10-yl)carbamate

  • Molecular FormulaC16H18N2O2Si
  • Average mass298.412 Da
  • Monoisotopic mass298.113739 Da
  • ChemSpider ID536621

More details:

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

(5,5-Diméthyl-5,10-dihydro[1]benzosilino[3,2-c]pyridin-10-yl)carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-(5,10-dihydro-5,5-dimethyl[1]benzosilino[3,2-c]pyridin-10-yl)-, methyl ester [ACD/Index Name]
Methyl (5,5-dimethyl-5,10-dihydro[1]benzosilino[3,2-c]pyridin-10-yl)carbamate [ACD/IUPAC Name]
Methyl-(5,5-dimethyl-5,10-dihydro[1]benzosilino[3,2-c]pyridin-10-yl)carbamat [German] [ACD/IUPAC Name]
9-(Methoxycarbonylamino)-10,10-dimethyl-9,10-dihydro-10-sila-2-azaanthracene
Methyl 5,5-dimethyl-5,10-dihydro[1]benzosilino[3,2-c]pyridin-10-ylcarbamate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 411.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.4±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 84.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#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: 51 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 252.4±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-006  (Modified Grain method)
    Subcooled liquid VP: 3.38E-005 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):  0.4693
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  502.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -10.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5304
   Biowin2 (Non-Linear Model)     :   0.1350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5921  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2036
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6035
 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):  0.00451 Pa (3.38E-005 mm Hg)
  Log Koa (Koawin est  ): 14.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000666 
       Octanol/air (Koa) model:  86.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0235 
       Mackay model           :  0.0506 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7057 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.037 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.601E+004
      Log Koc:  4.820 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.322E-005  L/mol-sec
  Kb Half-Life at pH 8:     508.150  years  
  Kb Half-Life at pH 7:    5081.501  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.291 (BCF = 195.3)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.93E+009  hours   (8.042E+007 days)
    Half-Life from Model Lake : 2.106E+010  hours   (8.774E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       3.92e-006       10.8         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.97            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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