ChemSpider 2D Image | Acevaltrate | C24H32O10

Acevaltrate

  • Molecular FormulaC24H32O10
  • Average mass480.505 Da
  • Monoisotopic mass480.199554 Da
  • ChemSpider ID59141
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1S,6S,7R,7aS)-4-(Acetoxymethyl)-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-6-yl 3-acetoxy-3-methylbutanoate [ACD/IUPAC Name]
(1S,6S,7R,7aS)-4-[(acetyloxy)methyl]-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-6-yl 3-(acetyloxy)-3-methylbutanoate
1,7a-Dihydro-1,6-dihydroxyspiro(cyclopenta[c]pyran-7(6H),2'-oxirane)-4-methanol 4-Acetate 1(or 6)-Isovalerate 6(or 1)-(3-Hydroxy-3-methylbutyrate Acetate)
25161-41-5 [RN]
3-(Acetyloxy)-3-methylbutanoic acid (1S-(1a,6a,7b,7aa))-4-((Acetyloxy)methyl)-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro(cyclopenta[c]pyran-7(1H),2'-oxiran)-6-yl Ester
Acevaltrat [German]
Acevaltrate [INN] [Wiki]
Acevaltrato [Spanish] [INN]
Acevaltratum [Latin] [INN]
Butanoic acid, 3-(acetyloxy)-3-methyl-, (1S,6S,7R,7aS)-4-[(acetyloxy)methyl]-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-6-yl ester [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 538.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 229.0±30.2 °C
Index of Refraction: 1.531
Molar Refractivity: 117.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.25
ACD/KOC (pH 5.5): 330.95
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.25
ACD/KOC (pH 7.4): 330.95
Polar Surface Area: 127 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 379.2±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-009  (Modified Grain method)
    Subcooled liquid VP: 9.14E-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):  9.669
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.275E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -13.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1529
   Biowin2 (Non-Linear Model)     :   0.9001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9652
   Biowin6 (MITI Non-Linear Model):   0.5579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3735
 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):  1.22E-005 Pa (9.14E-008 mm Hg)
  Log Koa (Koawin est  ): 15.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  638 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 379.3325 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.302 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1112.231323 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.484 Min
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7795
      Log Koc:  3.892 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.932E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.400  days   
  Kb Half-Life at pH 7:     203.999  days   

  Total Ka (acid-catalyzed) at 25 deg C :  3.963E-003  L/mol-sec
  Ka Half-Life at pH 7:      55.422  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.098 (BCF = 12.53)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.23E+011  hours   (2.596E+010 days)
    Half-Life from Model Lake : 6.797E+012  hours   (2.832E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       2.32e-007       0.0238       1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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