ChemSpider 2D Image | Visammiol | C15H16O5

Visammiol

  • Molecular FormulaC15H16O5
  • Average mass276.284 Da
  • Monoisotopic mass276.099762 Da
  • ChemSpider ID4474622

More details:

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

2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-one
4-Hydroxy-2-(2-hydroxy-2-propanyl)-7-methyl-2,3-dihydro-5H-furo[3,2-g]chromen-5-on [German] [ACD/IUPAC Name]
4-Hydroxy-2-(2-hydroxy-2-propanyl)-7-methyl-2,3-dihydro-5H-furo[3,2-g]chromen-5-one [ACD/IUPAC Name]
4-Hydroxy-2-(2-hydroxy-2-propanyl)-7-méthyl-2,3-dihydro-5H-furo[3,2-g]chromén-5-one [French] [ACD/IUPAC Name]
5H-Furo(3,2-g)(1)benzopyran-5-one, 2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7-methyl-
5H-Furo[3,2-g][1]benzopyran-5-one, 2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7-methyl- [ACD/Index Name]
Visammiol
10-19-5 [RN]
1268481-39-5 [RN]
492-52-4 [RN]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 465.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 176.1±22.2 °C
Index of Refraction: 1.621
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 69.08
ACD/KOC (pH 5.5): 708.78
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 12.03
ACD/KOC (pH 7.4): 123.46
Polar Surface Area: 76 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 200.9±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-009  (Modified Grain method)
    Subcooled liquid VP: 4.91E-008 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):  653.9
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4549 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.617E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -10.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8732
   Biowin2 (Non-Linear Model)     :   0.9474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2193  (months      )
   Biowin4 (Primary Survey Model) :   3.3989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5026
   Biowin6 (MITI Non-Linear Model):   0.2439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0567
 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):  6.55E-006 Pa (4.91E-008 mm Hg)
  Log Koa (Koawin est  ): 13.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  12.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.9996 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.736 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.56
      Log Koc:  1.499 

 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 = 0.714 (BCF = 5.182)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.385E+009  hours   (9.939E+007 days)
    Half-Life from Model Lake : 2.602E+010  hours   (1.084E+009 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       4.73e-005       0.799        1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.236           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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