ChemSpider 2D Image | Trimethylindium | C3H9In

Trimethylindium

  • Molecular FormulaC3H9In
  • Average mass159.922 Da
  • Monoisotopic mass159.974304 Da
  • ChemSpider ID69370

More details:

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

222-200-9 [EINECS]
3385-78-2 [RN]
Indium, trimethyl- [ACD/Index Name]
Trimethylindium [ACD/IUPAC Name] [Wiki]
Trimethylindium [German] [ACD/IUPAC Name]
Triméthylindium [French] [ACD/IUPAC Name]
MFCD00014846
trimethylindigane
trimethylindium C3H9In, low temperature, monoclinic, C2/C
Trimethylindium, elec. gr.

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#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:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  86.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  73.1  (Mean VP of Antoine & Grain methods)
    VP  (exp database):  2.23E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1730
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.891E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6714
   Biowin2 (Non-Linear Model)     :   0.6765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8458  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2376
   Biowin6 (MITI Non-Linear Model):   0.1158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  2.97E+004 Pa (223 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-010 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.64E-009 
       Mackay model           :  8.07E-009 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0800 E-12 cm3/molecule-sec
      Half-Life =     2.622 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.459 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.86E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 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 = 0.741 (BCF = 5.503)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.00889 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.374  hours
    Half-Life from Model Lake :        121  hours   (5.043 days)

 Removal In Wastewater Treatment:
    Total removal:              77.82  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.79  percent
    Total to Air:               77.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       34.6            62.9         1000       
   Water     56.4            360          1000       
   Soil      8.81            720          1000       
   Sediment  0.175           3.24e+003    0          
     Persistence Time: 111 hr

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