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Search term: MF = 'C_{5}H_{6}O_{2}'

ChemSpider 2D Image | 25Y8I1P35T | C5H6O2

25Y8I1P35T

  • Molecular FormulaC5H6O2
  • Average mass98.100 Da
  • Monoisotopic mass98.036781 Da
  • ChemSpider ID104983

More details:






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

246-953-8 [EINECS]
25414-22-6 [RN]
25Y8I1P35T
2-Furyl methyl ether
2-Methoxyfuran [ACD/IUPAC Name]
2-Methoxyfuran [German] [ACD/IUPAC Name]
2-Méthoxyfurane [French] [ACD/IUPAC Name]
Furan, 2-methoxy- [ACD/Index Name]
MFCD00003227 [MDL number]
[25414-22-6]
More...

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

138274_ALDRICH [DBID]
ZINC02242715 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 110.5±0.0 °C at 760 mmHg
Vapour Pressure: 27.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.5±3.0 kJ/mol
Flash Point: 10.0±0.0 °C
Index of Refraction: 1.437
Molar Refractivity: 25.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.36
ACD/KOC (pH 5.5): 115.69
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.36
ACD/KOC (pH 7.4): 115.69
Polar Surface Area: 22 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 96.2±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) =  1.44
    Log Kow (Exper. database match) =  1.44
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  110.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6978
       log Kow used: 1.44 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8646.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.403E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (exp database)
  Log Kaw used:  -1.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8328
   Biowin2 (Non-Linear Model)     :   0.9794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9243  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7833  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6406
   Biowin6 (MITI Non-Linear Model):   0.8016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  2.99E+003 Pa (22.4 mm Hg)
  Log Koa (Koawin est  ): 3.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-009 
       Octanol/air (Koa) model:  5.2E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.63E-008 
       Mackay model           :  8.04E-008 
       Octanol/air (Koa) model:  4.16E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.83E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.86
      Log Koc:  1.805 

 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 = 0.409 (BCF = 2.563)
       log Kow used: 1.44 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000318 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.834  hours
    Half-Life from Model Lake :        114  hours   (4.749 days)

 Removal In Wastewater Treatment:
    Total removal:              14.53  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:               12.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.682           1.28         1000       
   Water     48.7            360          1000       
   Soil      50.5            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 176 hr




                    

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