ChemSpider 2D Image | Urushiol V | C21H30O2

Urushiol V

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID4585726
  • Double-bond stereo - Double-bond stereo


More details:






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

Urushiol V
1,2-Benzenediol, 3-(8,11,14-pentadecatrienyl)-
1,2-Benzenediol, 3-[(8E,11E)-8,11,14-pentadecatrien-1-yl]- [ACD/Index Name]
3-[(8E,11E)-8,11,14-Pentadecatrien-1-yl]-1,2-benzenediol [ACD/IUPAC Name]
3-[(8E,11E)-8,11,14-Pentadécatrién-1-yl]-1,2-benzènediol [French] [ACD/IUPAC Name]
3-[(8E,11E)-8,11,14-Pentadecatrien-1-yl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
3-n-pentadeca-8,11,14-trienylcatechol
Urushiol [Wiki]
2790-58-1 [RN]
3-(Pentadeca-8,11,14-trien-1-yl)benzene-1,2-diol
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 468.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 207.4±20.0 °C
Index of Refraction: 1.543
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 35057.33
ACD/KOC (pH 5.5): 62334.47
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34881.21
ACD/KOC (pH 7.4): 62021.32
Polar Surface Area: 40 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 316.0±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) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-009  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  0.007032
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-009  atm-m3/mole
   Group Method:   2.62E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.296E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -7.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8841
   Biowin2 (Non-Linear Model)     :   0.7186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5421  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3126
   Biowin6 (MITI Non-Linear Model):   0.1539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2827
 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):  5.37E-006 Pa (4.03E-008 mm Hg)
  Log Koa (Koawin est  ): 14.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.558 
       Octanol/air (Koa) model:  238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.6221 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 222.8221 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.618 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.576 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.200001 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    41.200001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.011 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.668 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.045E+006
      Log Koc:  6.607 

 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 = 2.092 (BCF = 123.7)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.963E+006  hours   (1.651E+005 days)
    Half-Life from Model Lake : 4.323E+007  hours   (1.801E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00617         0.556        1000       
   Water     1.84            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  66.6            8.1e+003     0          
     Persistence Time: 3.31e+003 hr




                    

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