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Search term: 9964276 (Found by CSID)
ChemSpider 2D Image | (4S,5S)-4-Methyl-5-(3-methyl-2-buten-1-yl)dihydro-2(3H)-furanone | C10H16O2

(4S,5S)-4-Methyl-5-(3-methyl-2-buten-1-yl)dihydro-2(3H)-furanone

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID9964276

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,5S)-4-Methyl-5-(3-methyl-2-buten-1-yl)dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(4S,5S)-4-Methyl-5-(3-methyl-2-buten-1-yl)dihydro-2(3H)-furanone [ACD/IUPAC Name]
(4S,5S)-4-Méthyl-5-(3-méthyl-2-butén-1-yl)dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
2(3H)-Furanone, dihydro-4-methyl-5-(3-methyl-2-buten-1-yl)-, (4S,5S)- [ACD/Index Name]
3S,7-Dimethyl-6-octene-4S-olide
cis-eldanolide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 269.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 107.1±16.1 °C
Index of Refraction: 1.456
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.69
ACD/KOC (pH 5.5): 511.25
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.69
ACD/KOC (pH 7.4): 511.25
Polar Surface Area: 26 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 176.8±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00605  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  635.5
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-004  atm-m3/mole
   Group Method:   6.58E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.107E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -1.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8416
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9676  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8340  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6568
   Biowin6 (MITI Non-Linear Model):   0.6477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6806
 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):  0.844 Pa (0.00633 mm Hg)
  Log Koa (Koawin est  ): 3.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E-006 
       Octanol/air (Koa) model:  2.2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000128 
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  1.76E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.5999 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.371 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.1
      Log Koc:  2.288 

 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 = 1.098 (BCF = 12.53)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      12.86  hours
    Half-Life from Model Lake :      249.1  hours   (10.38 days)

 Removal In Wastewater Treatment:
    Total removal:               5.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.53  percent
    Total to Air:                3.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0824          0.519        1000       
   Water     27.3            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.147           3.24e+003    0          
     Persistence Time: 384 hr

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