ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-yl)-1,2-propanediol | C10H12O4

1-(1,3-Benzodioxol-5-yl)-1,2-propanediol

  • Molecular FormulaC10H12O4
  • Average mass196.200 Da
  • Monoisotopic mass196.073563 Da
  • ChemSpider ID4956737

More details:

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

1-(1,3-Benzodioxol-5-yl)-1,2-propandiol [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-1,2-propanediol [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-1,2-propanediol [French] [ACD/IUPAC Name]
1,2-Propanediol, 1-(1,3-benzodioxol-5-yl)- [ACD/Index Name]
62512-79-2 [RN]
89911-95-5 [RN]
Isosafrole glycol
MFCD28337244

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

Density: 1.3±0.1 g/cm3
Boiling Point: 370.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 178.0±27.9 °C
Index of Refraction: 1.595
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.53
ACD/KOC (pH 5.5): 47.11
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.53
ACD/KOC (pH 7.4): 47.11
Polar Surface Area: 59 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 146.1±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) =  -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-006  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  1.154e+005
       log Kow used: -0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.631E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (KowWin est)
  Log Kaw used:  -6.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2769
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0682  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8041  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3910
   Biowin6 (MITI Non-Linear Model):   0.2310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1647
 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):  0.00152 Pa (1.14E-005 mm Hg)
  Log Koa (Koawin est  ): 6.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00197 
       Octanol/air (Koa) model:  7.8E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0665 
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  6.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.9262 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.471 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.101 (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 = 0.500 (BCF = 3.162)
       log Kow used: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.142E+005  hours   (1.309E+004 days)
    Half-Life from Model Lake : 3.428E+006  hours   (1.428E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0384          0.674        1000       
   Water     42.3            360          1000       
   Soil      57.6            720          1000       
   Sediment  0.0777          3.24e+003    0          
     Persistence Time: 456 hr

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