ChemSpider 2D Image | Piperonol | C8H8O3


  • Molecular FormulaC8H8O3
  • Average mass152.147 Da
  • Monoisotopic mass152.047348 Da
  • ChemSpider ID9900

More details:

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

1,3-Benzodioxol-5-ylmethanol [ACD/IUPAC Name]
1,3-Benzodioxol-5-ylmethanol [German] [ACD/IUPAC Name]
1,3-Benzodioxol-5-ylméthanol [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-methanol [ACD/Index Name]
3,4-(methylenedioxy)benzyl alcohol
3,4-Methylenedioxybenzyl Alcohol
495-76-1 [RN]

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

80830_FLUKA [DBID]
AI3-05702 [DBID]
AP-065/40214405 [DBID]
MFCD00005836 [DBID]
NSC 26265 [DBID]
NSC26265 [DBID]
SDCCGMLS-0065920.P001 [DBID]
ZINC00157455 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 282.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 124.5±18.7 °C
Index of Refraction: 1.595
Molar Refractivity: 38.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.66
ACD/KOC (pH 5.5): 104.65
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.66
ACD/KOC (pH 7.4): 104.65
Polar Surface Area: 39 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 114.4±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) =  1.14
    Log Kow (Exper. database match) =  1.05
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000288  (Modified Grain method)
    MP  (exp database):  58 deg C
    BP  (exp database):  157 @ 16 mm Hg deg C
    Subcooled liquid VP: 0.000583 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):  3.047e+004
       log Kow used: 1.05 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-010  atm-m3/mole
   Group Method:   6.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.892E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (exp database)
  Log Kaw used:  -7.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0977
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9067  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9119  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7998
   Biowin6 (MITI Non-Linear Model):   0.9051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9112
 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):  0.0777 Pa (0.000583 mm Hg)
  Log Koa (Koawin est  ): 9.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86E-005 
       Octanol/air (Koa) model:  0.000266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00139 
       Mackay model           :  0.00308 
       Octanol/air (Koa) model:  0.0208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8179 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.477 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.542 (BCF = 0.2874)
       log Kow used: 1.05 (expkow database)

 Volatilization from Water:
    Henry LC:  6.14E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1177  hours   (49.06 days)
    Half-Life from Model Lake : 1.295E+004  hours   (539.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.64            4.95         1000       
   Water     43.3            360          1000       
   Soil      56              720          1000       
   Sediment  0.0876          3.24e+003    0          
     Persistence Time: 362 hr


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