ChemSpider 2D Image | 2ML63PLH7G | C10H12O2

2ML63PLH7G

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID6929

More details:






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

1,3-Benzodioxole, 5-propyl- [ACD/Index Name]
202-344-9 [EINECS]
2ML63PLH7G
4-Propyl-1,2-(methylenedioxy)benzene
5-Propyl-1,3-benzodioxol [German] [ACD/IUPAC Name]
5-Propyl-1,3-benzodioxole [ACD/IUPAC Name]
5-Propyl-1,3-benzodioxole [French] [ACD/IUPAC Name]
94-58-6 [RN]
Benzene, 1,2-(methylenedioxy)-4-propyl-
Dihydrosafrole
More...

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

AI3-03435 [DBID]
BRN 0131188 [DBID]
CCRIS 244 [DBID]
HSDB 2939 [DBID]
NSC 27867 [DBID]
NSC27867 [DBID]
NSC33707 [DBID]
RCRA waste no. U090 [DBID]
RCRA waste number U090 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1337 (estimated with error: 68) NIST Spectra mainlib_135188, replib_71273, replib_379185
    • Retention Index (Normal Alkane):

      1286 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 94586; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 94586; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1822 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 94586; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 94586; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 233.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 99.3±13.6 °C
Index of Refraction: 1.534
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.56
ACD/KOC (pH 5.5): 819.66
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.56
ACD/KOC (pH 7.4): 819.66
Polar Surface Area: 18 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 149.9±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0627  (Modified Grain method)
    BP  (exp database):  225.52 deg C
    Subcooled liquid VP: 0.0924 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):  56.87
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-005  atm-m3/mole
   Group Method:   1.65E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.382E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9879
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6452  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6526
   Biowin6 (MITI Non-Linear Model):   0.7944
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6104
 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):  12.3 Pa (0.0924 mm Hg)
  Log Koa (Koawin est  ): 6.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-007 
       Octanol/air (Koa) model:  1.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.8E-006 
       Mackay model           :  1.95E-005 
       Octanol/air (Koa) model:  0.00015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8738 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  297.5
      Log Koc:  2.473 

 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 = 2.060 (BCF = 114.8)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.165 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.312  hours
    Half-Life from Model Lake :      121.8  hours   (5.074 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.54  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     8.15  percent
    Total to Air:               90.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.28            5.04         1000       
   Water     71.2            900          1000       
   Soil      17.3            1.8e+003     1000       
   Sediment  6.24            8.1e+003     0          
     Persistence Time: 110 hr




                    

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