ChemSpider 2D Image | DF7708985 | C10H12O2

DF7708985

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID14543

More details:






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

1563-38-8 [RN]
2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-ol [ACD/IUPAC Name]
2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-ol [German] [ACD/IUPAC Name]
2,2-Diméthyl-2,3-dihydro-1-benzofuran-7-ol [French] [ACD/IUPAC Name]
2,3-Dihydro-2,2-dimethyl-7-benzofuranol
216-350-4 [EINECS]
7-Benzofuranol, 2,3-dihydro-2,2-dimethyl- [ACD/Index Name]
carbofuran phenol
DF7708985
MFCD00075382 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

772HS1899G [DBID]
347256_ALDRICH [DBID]
AI3-27488 [DBID]
AIDS170430 [DBID]
AIDS-170430 [DBID]
BB_NC-0467 [DBID]
CCRIS 9206 [DBID]
CHEBI:38474 [DBID]
DF7708985 [RTECS] [DBID]
HSDB 5839 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1391 (estimated with error: 89) NIST Spectra mainlib_237221, replib_60444, replib_290044
      1294 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 1563388; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Osselton, M.D.; Snelling, R.D., Chromatographic Identification of Pesticides, J. Chromatogr., 368, 1986, 265-271.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1279.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 260 C; End time: 12 min; CAS no: 1563388; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mogadati, P.; Louis, J.B.; Rosen, J.D., Multiresidue determination of pesticides in high-organic-content soils by solid-phase extraction and gas chromatography/mass spectrometry, J. AOAC Int., 82(3), 1999, 705-715.) NIST Spectra nist ri
    • Retention Index (Linear):

      1292 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 80 C; End T: 300 C; End time: 0 min; Start time: 3 min; CAS no: 1563388; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Data type: Linear RI; Authors: Climent, M.J.; Miranda, M.A., Gas chromatographic - mass spectrometric study of photodegradation of carbamate pesticides, J. Chromatogr. A, 738, 1996, 225-231.) 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: 255.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 107.5±18.5 °C
Index of Refraction: 1.550
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.00
ACD/KOC (pH 5.5): 452.52
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.93
ACD/KOC (pH 7.4): 451.62
Polar Surface Area: 29 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 146.4±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) =  2.90
    Log Kow (Exper. database match) =  2.08
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00211  (Modified Grain method)
    Subcooled liquid VP: 0.00526 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):  1096
       log Kow used: 2.08 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1387.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-008  atm-m3/mole
   Group Method:   1.47E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.160E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (exp database)
  Log Kaw used:  -5.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7878
   Biowin2 (Non-Linear Model)     :   0.9363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5205
   Biowin6 (MITI Non-Linear Model):   0.5671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1934
 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):  0.701 Pa (0.00526 mm Hg)
  Log Koa (Koawin est  ): 8.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E-006 
       Octanol/air (Koa) model:  2.54E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000154 
       Mackay model           :  0.000342 
       Octanol/air (Koa) model:  0.00203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.8183 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  890.4
      Log Koc:  2.950 

 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 = 0.902 (BCF = 7.973)
       log Kow used: 2.08 (expkow database)

 Volatilization from Water:
    Henry LC:  1.47E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5105  hours   (212.7 days)
    Half-Life from Model Lake :  5.58E+004  hours   (2325 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.175           3.43         1000       
   Water     28.6            900          1000       
   Soil      71.1            1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 869 hr




                    

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