ChemSpider 2D Image | 4-(Acetoxymethyl)-7-formyl-1-hydroxy-1,3,4,7a-tetrahydrocyclopenta[c]pyran-4-yl 3-methylbutanoate | C17H22O7

4-(Acetoxymethyl)-7-formyl-1-hydroxy-1,3,4,7a-tetrahydrocyclopenta[c]pyran-4-yl 3-methylbutanoate

  • Molecular FormulaC17H22O7
  • Average mass338.352 Da
  • Monoisotopic mass338.136566 Da
  • ChemSpider ID46417

More details:






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

3-Méthylbutanoate de 4-(acétoxyméthyl)-7-formyl-1-hydroxy-1,3,4,7a-tétrahydrocyclopenta[c]pyran-4-yle [French] [ACD/IUPAC Name]
4-(Acetoxymethyl)-7-formyl-1-hydroxy-1,3,4,7a-tetrahydrocyclopenta[c]pyran-4-yl 3-methylbutanoate [ACD/IUPAC Name]
4-(Acetoxymethyl)-7-formyl-1-hydroxy-1,3,4,7a-tetrahydrocyclopenta[c]pyran-4-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, 4-[(acetyloxy)methyl]-7-formyl-1,3,4,7a-tetrahydro-1-hydroxycyclopenta[c]pyran-4-yl ester [ACD/Index Name]
[4-(acetyloxymethyl)-7-formyl-1-hydroxy-3,7a-dihydro-1H-cyclopenta[c]pyran-4-yl] 3-methylbutanoate
71013-41-7 [RN]
Butanoic acid, 3-methyl-, 4-((acetyloxy)methyl)-7-formyl-1,3,4,7a-tetrahydro- 1-hydroxycyclopenta(c)pyran-4-yl ester
BUTANOIC ACID, 3-METHYL-, 4-((ACETYLOXY)METHYL)-7-FORMYL-1,3,4,7a-TETRAHYDRO-1-H
Butanoic acid, 3-methyl-, 4-((acetyloxy)methyl)-7-formyl-1,3,4,7a-tetrahydro-1-hydroxycyclopenta(c)pyran-4-yl ester
Valtroxal

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

NSC 364273 [DBID]
NSC364273 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 488.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.9±6.0 kJ/mol
Flash Point: 173.5±22.2 °C
Index of Refraction: 1.538
Molar Refractivity: 83.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.51
ACD/KOC (pH 5.5): 147.38
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.51
ACD/KOC (pH 7.4): 147.37
Polar Surface Area: 99 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 266.5±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-009  (Modified Grain method)
    Subcooled liquid VP: 8.94E-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):  1.116e+004
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83600 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.625E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -13.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8469
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6934  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9804  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1410
   Biowin6 (MITI Non-Linear Model):   0.9270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3029
 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):  1.19E-005 Pa (8.94E-008 mm Hg)
  Log Koa (Koawin est  ): 14.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.252 
       Octanol/air (Koa) model:  56.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.8555 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.756 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.475600 E-17 cm3/molecule-sec
      Half-Life =     0.209 Days (at 7E11 mol/cm3)
      Half-Life =      5.023 Hrs
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.640E-002  L/mol-sec
  Kb Half-Life at pH 8:     172.906  days   
  Kb Half-Life at pH 7:       4.734  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.223E+012  hours   (1.76E+011 days)
    Half-Life from Model Lake : 4.607E+013  hours   (1.92E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.05e-008       1.16         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 994 hr




                    

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