ChemSpider 2D Image | Cardol diene | C21H32O2

Cardol diene

  • Molecular FormulaC21H32O2
  • Average mass316.478 Da
  • Monoisotopic mass316.240234 Da
  • ChemSpider ID9877175

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Benzenediol, 5-[(8Z,11Z)-8,11-pentadecadien-1-yl]- [ACD/Index Name]
5-(8Z,11Z)-8,11-pentadecadien-1-yl-1,3-benzenediol
5-[(8Z,11Z)-8,11-Pentadecadien-1-yl]-1,3-benzenediol [ACD/IUPAC Name]
5-[(8Z,11Z)-8,11-Pentadécadién-1-yl]-1,3-benzènediol [French] [ACD/IUPAC Name]
5-[(8Z,11Z)-8,11-Pentadecadien-1-yl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
79473-25-9 [RN]
Cardol diene
5-((8Z,11Z)-Pentadeca-8,11-dien-1-yl)benzene-1,3-diol
5-((8Z,11Z)-pentadeca-8,11-dien-1-yl)resorcinol
5-((8Z,11Z)-pentadeca-8,11-dienyl)benzene-1,3-diol
More...

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 472.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 208.3±19.2 °C
Index of Refraction: 1.535
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.62
ACD/LogD (pH 5.5): 6.49
ACD/BCF (pH 5.5): 50761.34
ACD/KOC (pH 5.5): 81244.03
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 50406.00
ACD/KOC (pH 7.4): 80675.31
Polar Surface Area: 40 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 320.9±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) =  8.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 3.81E-008 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):  0.005233
       log Kow used: 8.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-009  atm-m3/mole
   Group Method:   8.29E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.152E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.03  (KowWin est)
  Log Kaw used:  -6.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9916
   Biowin2 (Non-Linear Model)     :   0.9401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8360  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3379
   Biowin6 (MITI Non-Linear Model):   0.1979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1320
 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):  5.08E-006 Pa (3.81E-008 mm Hg)
  Log Koa (Koawin est  ): 14.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.591 
       Octanol/air (Koa) model:  245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.8418 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 341.0418 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   23.635 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   22.581 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    63.471 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    41.256 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.882E+006
      Log Koc:  6.589 

 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 = 1.905 (BCF = 80.42)
       log Kow used: 8.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.256E+006  hours   (5.235E+004 days)
    Half-Life from Model Lake : 1.371E+007  hours   (5.711E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0157          0.452        1000       
   Water     3.73            360          1000       
   Soil      29.3            720          1000       
   Sediment  66.9            3.24e+003    0          
     Persistence Time: 1.27e+003 hr

Click to predict properties on the Chemicalize site


Advertisement