ChemSpider 2D Image | MFCD01321245 | C15H29NSi

MFCD01321245

  • Molecular FormulaC15H29NSi
  • Average mass251.483 Da
  • Monoisotopic mass251.206924 Da
  • ChemSpider ID2772299

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

1,1-Dimethyl-N-(2-methyl-2-propanyl)-1-(2,3,4,5-tetramethyl-2,4-cyclopentadien-1-yl)silanamin [German] [ACD/IUPAC Name]
1,1-Dimethyl-N-(2-methyl-2-propanyl)-1-(2,3,4,5-tetramethyl-2,4-cyclopentadien-1-yl)silanamine [ACD/IUPAC Name]
1,1-Diméthyl-N-(2-méthyl-2-propanyl)-1-(2,3,4,5-tétraméthyl-2,4-cyclopentadién-1-yl)silanamine [French] [ACD/IUPAC Name]
125542-04-3 [RN]
MFCD01321245
N-(1,1-Dimethylethyl)-1,1-dimethyl-1-(2,3,4,5-tetramethyl-2,4-cyclopentadien-1-yl)silanamine
N-tert-Butyl-1,1-dimethyl-1-(2,3,4,5-tetramethyl-2,4-cyclopentadien-1-yl)silanamine
N-tert-Butyl-1,1-dimethyl-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silanamine
Silanamine, N-(1,1-dimethylethyl)-1,1-dimethyl-1-(2,3,4,5-tetramethyl-2,4-cyclopentadien-1-yl)- [ACD/Index Name]
(R)-Indolin-2-ylmethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

465771_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 274.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 119.7±21.8 °C
Index of Refraction: 1.473
Molar Refractivity: 80.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 6.38
ACD/KOC (pH 5.5): 17.26
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 7.14
ACD/KOC (pH 7.4): 19.29
Polar Surface Area: 12 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 25.2±5.0 dyne/cm
Molar Volume: 287.6±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00223  (Modified Grain method)
    Subcooled liquid VP: 0.00591 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):  0.1372
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.378E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -1.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4439
   Biowin2 (Non-Linear Model)     :   0.0923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0477
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1748
 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):  0.788 Pa (0.00591 mm Hg)
  Log Koa (Koawin est  ): 7.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-006 
       Octanol/air (Koa) model:  1.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000137 
       Mackay model           :  0.000304 
       Octanol/air (Koa) model:  0.00137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 352.7108 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.834 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1000.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.650 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.966E+004
      Log Koc:  4.472 

 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 = 4.014 (BCF = 1.033e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000463 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.624  hours
    Half-Life from Model Lake :      172.5  hours   (7.188 days)

 Removal In Wastewater Treatment:
    Total removal:              92.66  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.58  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000685        0.0265       1000       
   Water     3.36            900          1000       
   Soil      38.9            1.8e+003     1000       
   Sediment  57.8            8.1e+003     0          
     Persistence Time: 2.23e+003 hr

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