ChemSpider 2D Image | 2,3-Dihydrobenzofuran-7-methanol | C9H10O2

2,3-Dihydrobenzofuran-7-methanol

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID2073904

More details:

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

151155-53-2 [RN]
2,3-Dihydro-1-benzofuran-7-ylmethanol [ACD/IUPAC Name]
2,3-Dihydro-1-benzofuran-7-ylmethanol [German] [ACD/IUPAC Name]
2,3-Dihydro-1-benzofuran-7-ylméthanol [French] [ACD/IUPAC Name]
2,3-Dihydrobenzo[b]furan-7-methanol
2,3-Dihydrobenzo[b]furane-7-methanol
2,3-Dihydrobenzofuran-7-methanol
7-Benzofuranmethanol, 2,3-dihydro- [ACD/Index Name]
MFCD06411535 [MDL number]
(2,3-Dihydro-1-benzofuran-7-yl)methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC04277232 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 294.4±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.4±3.0 kJ/mol
    Flash Point: 141.4±15.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 41.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.96
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.12
    ACD/KOC (pH 5.5): 127.30
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.12
    ACD/KOC (pH 7.4): 127.30
    Polar Surface Area: 29 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 123.4±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000344  (Modified Grain method)
    Subcooled liquid VP: 0.000767 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):  1.072e+004
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6028.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-009  atm-m3/mole
   Group Method:   4.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.341E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -6.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0214
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8943  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7691  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5547
   Biowin6 (MITI Non-Linear Model):   0.7037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6114
 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):  0.102 Pa (0.000767 mm Hg)
  Log Koa (Koawin est  ): 8.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-005 
       Octanol/air (Koa) model:  3.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00106 
       Mackay model           :  0.00234 
       Octanol/air (Koa) model:  0.00298 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9045 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.9
      Log Koc:  1.340 

 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 = -0.125 (BCF = 0.7504)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.47E+005  hours   (6126 days)
    Half-Life from Model Lake : 1.604E+006  hours   (6.684E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0878          6.12         1000       
   Water     29.1            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.0727          3.24e+003    0          
     Persistence Time: 610 hr

    Click to predict properties on the Chemicalize site


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