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ChemSpider 2D Image | (1Z)-4-Isopropylidene-7-methylbicyclo[5.3.1]undec-1-en-8-ol | C15H24O

(1Z)-4-Isopropylidene-7-methylbicyclo[5.3.1]undec-1-en-8-ol

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID4525579

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-4-Isopropyliden-7-methylbicyclo[5.3.1]undec-1-en-8-ol [German] [ACD/IUPAC Name]
(1Z)-4-Isopropylidene-7-methylbicyclo[5.3.1]undec-1-en-8-ol [ACD/IUPAC Name]
(1Z)-4-Isopropylidène-7-méthylbicyclo[5.3.1]undéc-1-én-8-ol [French] [ACD/IUPAC Name]
7-Methyl-4-(1-methylethylidene)bicyclo[5.3.1]undec-1-en-8-ol
Bicyclo[5.3.1]undec-1-en-8-ol, 7-methyl-4-(1-methylethylidene)-, (1Z)- [ACD/Index Name]
7R,8R-8-Hydroxy-4-isopropylidene-7-methylbicyclo[5.3.1]undec-1-ene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 327.0±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.0±6.0 kJ/mol
Flash Point: 134.1±19.9 °C
Index of Refraction: 1.522
Molar Refractivity: 68.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1209.38
ACD/KOC (pH 5.5): 5598.85
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1209.38
ACD/KOC (pH 7.4): 5598.85
Polar Surface Area: 20 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 36.1±5.0 dyne/cm
Molar Volume: 223.2±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-005  (Modified Grain method)
    Subcooled liquid VP: 4.91E-005 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):  3.787
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-005  atm-m3/mole
   Group Method:   1.09E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -2.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6174
   Biowin2 (Non-Linear Model)     :   0.3261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4236
   Biowin6 (MITI Non-Linear Model):   0.2580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3583
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00655 Pa (4.91E-005 mm Hg)
  Log Koa (Koawin est  ): 8.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000458 
       Octanol/air (Koa) model:  2.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0163 
       Mackay model           :  0.0354 
       Octanol/air (Koa) model:  0.00231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.9584 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.124 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1252
      Log Koc:  3.098 

 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 = 3.327 (BCF = 2124)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      798.9  hours   (33.29 days)
    Half-Life from Model Lake :       8839  hours   (368.3 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00448         0.148        1000       
   Water     9.64            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  36              8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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