ChemSpider 2D Image | florocyclene | C13H18O2

florocyclene

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID78087

More details:

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

17511-60-3 [RN]
241-514-7 [EINECS]
4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, propanoate [ACD/Index Name]
4,7-Methanoinden-6-ol, 3a,4,5,6,7,7a-hexahydro-, propionate (8CI)
florocyclene
Propionate de tricyclo[5.2.1.02,6]déc-3-én-8-yle [French] [ACD/IUPAC Name]
Tricyclo[5.2.1.02,6]dec-3-en-8-yl propionate [ACD/IUPAC Name]
Tricyclo[5.2.1.02,6]dec-3-en-8-ylpropionat [German] [ACD/IUPAC Name]
UNII:S3ASM14UAS
[17511-60-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1959792 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 276.2±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 112.9±14.6 °C
Index of Refraction: 1.531
Molar Refractivity: 57.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 191.38
ACD/KOC (pH 5.5): 1496.22
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.38
ACD/KOC (pH 7.4): 1496.22
Polar Surface Area: 26 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 38.6±5.0 dyne/cm
Molar Volume: 186.7±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00706  (Modified Grain method)
    Subcooled liquid VP: 0.0108 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  57.27
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.346E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -2.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8235
   Biowin2 (Non-Linear Model)     :   0.9846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8835  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7791  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6258
   Biowin6 (MITI Non-Linear Model):   0.3977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6445
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.44 Pa (0.0108 mm Hg)
  Log Koa (Koawin est  ): 5.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-006 
       Octanol/air (Koa) model:  5.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-005 
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  4.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7189 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.895 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1555
      Log Koc:  3.192 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.059E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.536  days   
  Kb Half-Life at pH 7:       2.725  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.870 (BCF = 74.19)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000225 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.203  hours
    Half-Life from Model Lake :      177.2  hours   (7.383 days)

 Removal In Wastewater Treatment:
    Total removal:              18.27  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.25  percent
    Total to Air:                8.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.155           1.01         1000       
   Water     19.8            360          1000       
   Soil      79.4            720          1000       
   Sediment  0.637           3.24e+003    0          
     Persistence Time: 412 hr

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