ChemSpider 2D Image | HYDRINDANE | C9H16

HYDRINDANE

  • Molecular FormulaC9H16
  • Average mass124.223 Da
  • Monoisotopic mass124.125198 Da
  • ChemSpider ID9902

More details:

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

1H-Indene, octahydro- [ACD/Index Name]
207-813-1 [EINECS]
496-10-6 [RN]
hexahydroindan
hexahydroindane
HYDRINDANE
Indan, hexahydro-
MFCD00021262
Octahydro-1H-inden [German] [ACD/IUPAC Name]
Octahydro-1H-indene [ACD/IUPAC Name]
More...

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

CHEBI:49301 [DBID]
8SZ801C84W [DBID]
LF0NEY47W6 [DBID]
NSC76669 [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: 161.0±0.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.1±0.8 kJ/mol
Flash Point: 37.3±11.7 °C
Index of Refraction: 1.474
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 998.76
ACD/KOC (pH 5.5): 4882.17
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 998.76
ACD/KOC (pH 7.4): 4882.17
Polar Surface Area: 0 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 140.7±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -53 deg C
    BP  (exp database):  167 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.25
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-001  atm-m3/mole
   Group Method:   9.09E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.038E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  1.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.7764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9246  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5055
   Biowin6 (MITI Non-Linear Model):   0.5832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0749
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7473
     BioHC Half-Life (days)     :  55.8810

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  292 Pa (2.19 mm Hg)
  Log Koa (Koawin est  ): 2.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-008 
       Octanol/air (Koa) model:  1.17E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.71E-007 
       Mackay model           :  8.22E-007 
       Octanol/air (Koa) model:  9.38E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9862 E-12 cm3/molecule-sec
      Half-Life =     0.824 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.97E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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 = 2.153 (BCF = 142.3)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.263 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.14  hours
    Half-Life from Model Lake :      105.9  hours   (4.412 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.10  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:    10.39  percent
    Total to Air:               88.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.9            14.9         1000       
   Water     64.2            360          1000       
   Soil      16.4            720          1000       
   Sediment  4.4             3.24e+003    0          
     Persistence Time: 95.6 hr

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