ChemSpider 2D Image | mintlactone | C10H14O2

mintlactone

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID85151

More details:






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

13341-72-5 [RN]
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl- [ACD/Index Name]
236-390-6 [EINECS]
3,6-Dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-on [German] [ACD/IUPAC Name]
3,6-Dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one [ACD/IUPAC Name]
3,6-Diméthyl-5,6,7,7a-tétrahydro-1-benzofuran-2(4H)-one [French] [ACD/IUPAC Name]
5,6,7,7a-Tetrahydro-3,6-dimethyl-(4H)-benzofuran-2-one
5,6,7,7a-Tetrahydro-3,6-dimethyl-2(4H)-benzofuranone
ISOMINTLACTONE
ISOMINTLACTONE, (±)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0EIC0DM77L [DBID]
FEMA No. 3764 [DBID]
M282R422LI [DBID]
V11X9I39FC [DBID]
W376418_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 303.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 123.9±16.7 °C
Index of Refraction: 1.503
Molar Refractivity: 45.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 60.06
ACD/KOC (pH 5.5): 652.74
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 60.06
ACD/KOC (pH 7.4): 652.74
Polar Surface Area: 26 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 34.3±5.0 dyne/cm
Molar Volume: 154.1±5.0 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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00304  (Modified Grain method)
    Subcooled liquid VP: 0.00427 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):  1421
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  421.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.679E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -2.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8426
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9721  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8369  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6463
   Biowin6 (MITI Non-Linear Model):   0.6599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5677
 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):  0.569 Pa (0.00427 mm Hg)
  Log Koa (Koawin est  ): 4.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-006 
       Octanol/air (Koa) model:  3.23E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00019 
       Mackay model           :  0.000421 
       Octanol/air (Koa) model:  2.58E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1567 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.665 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.000306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.6
      Log Koc:  2.336 

 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 = 0.791 (BCF = 6.183)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.000162 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.975  hours
    Half-Life from Model Lake :      173.3  hours   (7.22 days)

 Removal In Wastewater Treatment:
    Total removal:               9.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                7.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.142           0.517        1000       
   Water     33.8            360          1000       
   Soil      66              720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 282 hr




                    

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