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ChemSpider 2D Image | Bicycloheptyl | C14H26

Bicycloheptyl

  • Molecular FormulaC14H26
  • Average mass194.356 Da
  • Monoisotopic mass194.203445 Da
  • ChemSpider ID124380

More details:

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

1,1'-Bi(cycloheptyl) [ACD/IUPAC Name]
1,1'-Bi(cycloheptyl) [German] [ACD/IUPAC Name]
1,1'-Bi(cycloheptyl) [French] [ACD/IUPAC Name]
1,1'-Bicycloheptyl [ACD/Index Name]
Bicycloheptyl
12622-04-7 [RN]
23183-11-1 [RN]
Bicycloheptane
Cycloheptylcycloheptane
MFCD02313482

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

Density: 0.9±0.1 g/cm3
Boiling Point: 273.7±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.1±0.8 kJ/mol
Flash Point: 107.4±11.7 °C
Index of Refraction: 1.476
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 6.11
ACD/BCF (pH 5.5): 25887.37
ACD/KOC (pH 5.5): 50173.38
ACD/LogD (pH 7.4): 6.11
ACD/BCF (pH 7.4): 25887.37
ACD/KOC (pH 7.4): 50173.38
Polar Surface Area: 0 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 222.0±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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0241  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01937
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E+000  atm-m3/mole
   Group Method:   5.11E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.182E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  1.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6550
   Biowin2 (Non-Linear Model)     :   0.5619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7697  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3955
   Biowin6 (MITI Non-Linear Model):   0.3761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5252
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6094
     BioHC Half-Life (days)     :  40.6845

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.21 Pa (0.0241 mm Hg)
  Log Koa (Koawin est  ): 5.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-007 
       Octanol/air (Koa) model:  3.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.37E-005 
       Mackay model           :  7.47E-005 
       Octanol/air (Koa) model:  3.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1767 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.126E+004
      Log Koc:  4.328 

 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 = 4.571 (BCF = 3.721e+004)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.09 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.423  hours
    Half-Life from Model Lake :      132.4  hours   (5.518 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.38  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    68.36  percent
    Total to Air:               29.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.45            10.6         1000       
   Water     4.38            360          1000       
   Soil      29.4            720          1000       
   Sediment  65.8            3.24e+003    0          
     Persistence Time: 1.11e+003 hr

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