ChemSpider 2D Image | Urushiol I | C21H36O2

Urushiol I

  • Molecular FormulaC21H36O2
  • Average mass320.509 Da
  • Monoisotopic mass320.271515 Da
  • ChemSpider ID61426

More details:

Featured data source
The Merck Index Online

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

Urushiol I
(15:0)-Urushiol
1,2-Benzenediol, 3-pentadecyl- [ACD/Index Name]
3-Pentadecyl-1,2-benzenediol [ACD/IUPAC Name]
3-Pentadécyl-1,2-benzènediol [French] [ACD/IUPAC Name]
3-Pentadecyl-1,2-benzoldiol [German] [ACD/IUPAC Name]
3-Pentadecylbenzene-1,2-diol
3-Pentadecylcatechol
492-89-7 [RN]
51M8X101ML
More...

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

1885390 [DBID]
BRN 1885390 [DBID]
NSC 403211 [DBID]
NSC403211 [DBID]
USAF uctl-1803 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 445.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 191.7±17.8 °C
Index of Refraction: 1.510
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 8.78
ACD/LogD (pH 5.5): 8.50
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 998134.13
ACD/LogD (pH 7.4): 8.49
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 993126.38
Polar Surface Area: 40 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 333.7±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) =  8.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-008  (Modified Grain method)
    MP  (exp database):  59.5 deg C
    Subcooled liquid VP: 6.1E-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):  0.002126
       log Kow used: 8.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0081619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-009  atm-m3/mole
   Group Method:   1.20E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.773E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.46  (KowWin est)
  Log Kaw used:  -6.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9897
   Biowin2 (Non-Linear Model)     :   0.9367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8271  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4988
   Biowin6 (MITI Non-Linear Model):   0.5220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5300
 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):  8.13E-006 Pa (6.1E-008 mm Hg)
  Log Koa (Koawin est  ): 15.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7127 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.949 (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 = 1.316 (BCF = 20.71)
       log Kow used: 8.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.735E+004  hours   (3640 days)
    Half-Life from Model Lake : 9.531E+005  hours   (3.971E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0733          3.35         1000       
   Water     3.5             360          1000       
   Soil      33              720          1000       
   Sediment  63.4            3.24e+003    0          
     Persistence Time: 1.37e+003 hr

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