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ChemSpider 2D Image | Spiro(3.3)hepta-2,5-diene | C7H8

Spiro(3.3)hepta-2,5-diene

  • Molecular FormulaC7H8
  • Average mass92.138 Da
  • Monoisotopic mass92.062599 Da
  • ChemSpider ID124325

More details:

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

Spiro(3.3)hepta-2,5-diene
Spiro[3.3]hepta-1,5-dien [German] [ACD/IUPAC Name]
Spiro[3.3]hepta-1,5-diene [ACD/Index Name] [ACD/IUPAC Name]
Spiro[3.3]hepta-1,5-diène [French] [ACD/IUPAC Name]
Spiro[3.3]hepta-2,5-diene
"SPIRO[3.3]HEPTA-1,5-DIENE"
22635-78-5 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 136.6±30.0 °C at 760 mmHg
Vapour Pressure: 9.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.9±0.8 kJ/mol
Flash Point: 14.5±19.9 °C
Index of Refraction: 1.559
Molar Refractivity: 30.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 32.03
ACD/KOC (pH 5.5): 416.18
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 32.03
ACD/KOC (pH 7.4): 416.18
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 32.2±5.0 dyne/cm
Molar Volume: 93.5±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  32.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  95.37
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  328.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.093E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  0.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5197
   Biowin2 (Non-Linear Model)     :   0.4943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7834  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5698
   Biowin6 (MITI Non-Linear Model):   0.7009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0323
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8969
     BioHC Half-Life (days)     :  78.8758

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.07E+003 Pa (30.5 mm Hg)
  Log Koa (Koawin est  ): 2.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-010 
       Octanol/air (Koa) model:  1.01E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-008 
       Mackay model           :  5.9E-008 
       Octanol/air (Koa) model:  8.11E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.4433 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.131 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 4.28E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.620 (BCF = 41.7)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.0606 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9888  hours   (59.33 min)
    Half-Life from Model Lake :      91.27  hours   (3.803 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.98  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:               93.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.74            1.91         1000       
   Water     78.1            360          1000       
   Soil      17.8            720          1000       
   Sediment  1.33            3.24e+003    0          
     Persistence Time: 78.8 hr

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