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ChemSpider 2D Image | 3-Hexyl-1,1,1,3,5,5,5-heptamethyltrisiloxane | C13H34O2Si3

3-Hexyl-1,1,1,3,5,5,5-heptamethyltrisiloxane

  • Molecular FormulaC13H34O2Si3
  • Average mass306.664 Da
  • Monoisotopic mass306.186646 Da
  • ChemSpider ID107665

More details:

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

1769228 [Beilstein]
1873-90-1 [RN]
1-SI-1&1&O-SI-6&1&O-SI-1&1&1 [WLN]
3-Hexyl-1,1,1,3,5,5,5-heptamethyltrisiloxan [German] [ACD/IUPAC Name]
3-Hexyl-1,1,1,3,5,5,5-heptamethyltrisiloxane [ACD/IUPAC Name]
3-Hexyl-1,1,1,3,5,5,5-heptaméthyltrisiloxane [French] [ACD/IUPAC Name]
428-700-5 [EINECS]
Trisiloxane, 3-hexyl-1,1,1,3,5,5,5-heptamethyl- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 275.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 106.8±23.0 °C
Index of Refraction: 1.420
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 7.23
ACD/BCF (pH 5.5): 182656.38
ACD/KOC (pH 5.5): 203167.69
ACD/LogD (pH 7.4): 7.23
ACD/BCF (pH 7.4): 182656.38
ACD/KOC (pH 7.4): 203167.69
Polar Surface Area: 18 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 19.8±3.0 dyne/cm
Molar Volume: 363.1±3.0 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) =  7.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.04  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0001631
       log Kow used: 7.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00017007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.896E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.80  (KowWin est)
  Log Kaw used:  1.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7100
   Biowin2 (Non-Linear Model)     :   0.6219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8198  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0502
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0117
 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):  5.15 Pa (0.0386 mm Hg)
  Log Koa (Koawin est  ): 5.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-007 
       Octanol/air (Koa) model:  2.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-005 
       Mackay model           :  4.66E-005 
       Octanol/air (Koa) model:  1.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8661 E-12 cm3/molecule-sec
      Half-Life =     1.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.309E+004
      Log Koc:  4.864 

 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 = 3.710 (BCF = 5129)
       log Kow used: 7.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.72 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.788  hours
    Half-Life from Model Lake :      166.3  hours   (6.931 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.02  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    82.02  percent
    Total to Air:               13.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.884           32.6         1000       
   Water     3.79            360          1000       
   Soil      27.8            720          1000       
   Sediment  67.5            3.24e+003    0          
     Persistence Time: 1.23e+003 hr

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