ChemSpider 2D Image | 3-O-Acetyl-1,5-anhydro-2-butyl-2,4-dideoxy-4-methylpentitol | C12H22O3

3-O-Acetyl-1,5-anhydro-2-butyl-2,4-dideoxy-4-methylpentitol

  • Molecular FormulaC12H22O3
  • Average mass214.301 Da
  • Monoisotopic mass214.156891 Da
  • ChemSpider ID142247

More details:






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

253-863-2 [EINECS]
3-O-Acetyl-1,5-anhydro-2-butyl-2,4-dideoxy-4-methylpentitol [ACD/IUPAC Name]
3-O-Acetyl-1,5-anhydro-2-butyl-2,4-didesoxy-4-methylpentitol [German] [ACD/IUPAC Name]
3-O-Acétyl-1,5-anhydro-2-butyl-2,4-didésoxy-4-méthylpentitol [French] [ACD/IUPAC Name]
Pentitol, 1,5-anhydro-2-butyl-2,4-dideoxy-4-methyl-, acetate [ACD/Index Name]
2H-Pyran-4-ol, 3-butyltetrahydro-5-methyl-, acetate
2H-PYRAN-4-OL, 3-BUTYLTETRAHYDRO-5-METHYL:ACETATE
2H-Pyran-4-ol, tetrahydro-3-butyl-5-methyl-, acetate
2H-PYRAN-4-OL,3-BUTYLTETRAHYDRO-5-METHYL-,ACETATE
38285-49-3 [RN]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 271.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 108.4±20.0 °C
Index of Refraction: 1.451
Molar Refractivity: 59.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 247.55
ACD/KOC (pH 5.5): 1798.84
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 247.55
ACD/KOC (pH 7.4): 1798.84
Polar Surface Area: 36 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 31.7±5.0 dyne/cm
Molar Volume: 219.6±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0097  (Modified Grain method)
    Subcooled liquid VP: 0.011 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):  67.78
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  405.97 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:   7.39E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.036E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -4.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.547
      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)    :   0.6460
   Biowin6 (MITI Non-Linear Model):   0.5273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1505
 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):  1.47 Pa (0.011 mm Hg)
  Log Koa (Koawin est  ): 7.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-006 
       Octanol/air (Koa) model:  8.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-005 
       Mackay model           :  0.000164 
       Octanol/air (Koa) model:  0.000691 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6876 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.88
      Log Koc:  1.850 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.580E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.135  years  
  Kb Half-Life at pH 7:      61.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.767 (BCF = 58.44)
       log Kow used: 3.20 (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:               7.85  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.65  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       0.573           6.16         1000       
   Water     24.8            360          1000       
   Soil      74              720          1000       
   Sediment  0.607           3.24e+003    0          
     Persistence Time: 467 hr




                    

Click to predict properties on the Chemicalize site






Advertisement