ChemSpider 2D Image | 2,2-DIMETHYL-2H,3AH,4H,9H,9AH-NAPHTHO[2,3-D][1,3]DIOXOL-5-OL | C13H16O3

2,2-DIMETHYL-2H,3AH,4H,9H,9AH-NAPHTHO[2,3-D][1,3]DIOXOL-5-OL

  • Molecular FormulaC13H16O3
  • Average mass220.264 Da
  • Monoisotopic mass220.109940 Da
  • ChemSpider ID93539

More details:

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

2,2-DIMETHYL-2H,3AH,4H,9H,9AH-NAPHTHO[2,3-D][1,3]DIOXOL-5-OL
2,2-Dimethyl-3a,4,9,9a-tetrahydronaphtho[2,3-d][1,3]dioxol-5-ol [ACD/IUPAC Name]
2,2-Dimethyl-3a,4,9,9a-tetrahydronaphtho[2,3-d][1,3]dioxol-5-ol [German] [ACD/IUPAC Name]
2,2-Diméthyl-3a,4,9,9a-tétrahydronaphto[2,3-d][1,3]dioxol-5-ol [French] [ACD/IUPAC Name]
344314-18-7 [RN]
Naphtho[2,3-d]-1,3-dioxol-5-ol, 3a,4,9,9a-tetrahydro-2,2-dimethyl- [ACD/Index Name]
2,2-DIMETHYL-3AH,4H,9H,9AH-NAPHTHO[2,3-D][1,3]DIOXOL-5-OL
52187-19-6 [RN]
5329-43-1 [RN]
cis-3a,4,9,9a-Tetrahydro-2,2-dimethylnaphtho(2,3-d)-1,3-dioxol-5-ol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 345.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 162.4±27.9 °C
Index of Refraction: 1.547
Molar Refractivity: 60.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.32
ACD/KOC (pH 5.5): 623.37
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.16
ACD/KOC (pH 7.4): 621.58
Polar Surface Area: 39 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 189.4±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000141 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):  407.9
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -8.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0108
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1306
   Biowin6 (MITI Non-Linear Model):   0.0367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5420
 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):  0.0188 Pa (0.000141 mm Hg)
  Log Koa (Koawin est  ): 10.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00016 
       Octanol/air (Koa) model:  0.024 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00573 
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.657 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.1991 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.7
      Log Koc:  2.110 

 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 = 1.558 (BCF = 36.18)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.08E+006  hours   (1.7E+005 days)
    Half-Life from Model Lake :  4.45E+007  hours   (1.854E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.00163         2.02         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.258           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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