ChemSpider 2D Image | 1,3,5-Trimethylenecycloheptane | C10H14

1,3,5-Trimethylenecycloheptane

  • Molecular FormulaC10H14
  • Average mass134.218 Da
  • Monoisotopic mass134.109543 Da
  • ChemSpider ID489098

More details:

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

1,3,5-Trimethylencycloheptan [German] [ACD/IUPAC Name]
1,3,5-Trimethylenecycloheptane
1,3,5-Triméthylènecycloheptane [French] [ACD/IUPAC Name]
1,3,5-Tris(methylene)cycloheptane [ACD/IUPAC Name]
Cycloheptane, 1,3,5-tris(methylene)- [ACD/Index Name]
68284-24-2 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 184.0±40.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.3±0.8 kJ/mol
Flash Point: 48.4±22.2 °C
Index of Refraction: 1.472
Molar Refractivity: 44.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 295.02
ACD/KOC (pH 5.5): 2039.48
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 295.02
ACD/KOC (pH 7.4): 2039.48
Polar Surface Area: 0 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 24.5±5.0 dyne/cm
Molar Volume: 160.5±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.681
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-001  atm-m3/mole
   Group Method:   4.88E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.595E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  1.063  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6836
   Biowin2 (Non-Linear Model)     :   0.7508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9026  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4289
   Biowin6 (MITI Non-Linear Model):   0.4423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0851
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8050
     BioHC Half-Life (days)     :   6.3828

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  301 Pa (2.26 mm Hg)
  Log Koa (Koawin est  ): 3.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-009 
       Octanol/air (Koa) model:  1.69E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.6E-007 
       Mackay model           :  7.96E-007 
       Octanol/air (Koa) model:  1.35E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.3656 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.600000 E-17 cm3/molecule-sec
      Half-Life =     0.318 Days (at 7E11 mol/cm3)
      Half-Life =      7.640 Hrs
   Fraction sorbed to airborne particulates (phi): 5.78E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1297
      Log Koc:  3.113 

 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 = 3.073 (BCF = 1182)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.0488 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.196  hours
    Half-Life from Model Lake :      110.2  hours   (4.591 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.79  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    48.98  percent
    Total to Air:               47.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.264           1.34         1000       
   Water     15.5            360          1000       
   Soil      70              720          1000       
   Sediment  14.3            3.24e+003    0          
     Persistence Time: 391 hr

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