ChemSpider 2D Image | MFCD00087019 | C12H22O3

MFCD00087019

  • Molecular FormulaC12H22O3
  • Average mass214.301 Da
  • Monoisotopic mass214.156891 Da
  • ChemSpider ID78297

More details:






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

18871-14-2 [RN]
3-Amyl-4-acetoxytetrahydropyran
3-O-Acetyl-1,5-anhydro-2,4-dideoxy-2-pentylpentitol [ACD/IUPAC Name]
3-O-Acetyl-1,5-anhydro-2,4-didesoxy-2-pentylpentitol [German] [ACD/IUPAC Name]
3-O-Acétyl-1,5-anhydro-2,4-didésoxy-2-pentylpentitol [French] [ACD/IUPAC Name]
3-PENTYLTETRAHYDROPYRAN-4-YL ACETATE
4-Acetoxy-3-pentyltetrahydropyran
4-ACETOXY-3-PENTYLTETRAHYDROPYRAN, (3R,4R)-
4-ACETOXY-3-PENTYLTETRAHYDROPYRAN, (3R,4S)-
4-ACETOXY-3-PENTYLTETRAHYDROPYRAN, (3S,4R)-
More...

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

334W6M8D2L [DBID]
35OR80VD47 [DBID]
BI5Q20C3QV [DBID]
H0L9E194QT [DBID]
WXV64EXB5P [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 278.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 111.6±20.0 °C
Index of Refraction: 1.452
Molar Refractivity: 59.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 227.32
ACD/KOC (pH 5.5): 1692.35
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.32
ACD/KOC (pH 7.4): 1692.35
Polar Surface Area: 36 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 32.5±5.0 dyne/cm
Molar Volume: 219.0±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00703  (Modified Grain method)
    Subcooled liquid VP: 0.00856 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):  58.66
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  389.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-006  atm-m3/mole
   Group Method:   6.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.379E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -4.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5808
   Biowin2 (Non-Linear Model)     :   0.9212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1555  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0268  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7023
   Biowin6 (MITI Non-Linear Model):   0.7079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0966
 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):  1.14 Pa (0.00856 mm Hg)
  Log Koa (Koawin est  ): 7.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-006 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.49E-005 
       Mackay model           :  0.00021 
       Octanol/air (Koa) model:  0.000831 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6025 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.325 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.07
      Log Koc:  1.898 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.276E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.722  years  
  Kb Half-Life at pH 7:      17.218  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.823 (BCF = 66.57)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      780.7  hours   (32.53 days)
    Half-Life from Model Lake :       8639  hours   (360 days)

 Removal In Wastewater Treatment:
    Total removal:               8.97  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.611           6.65         1000       
   Water     24.6            360          1000       
   Soil      74              720          1000       
   Sediment  0.704           3.24e+003    0          
     Persistence Time: 469 hr




                    

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