ChemSpider 2D Image | 3,4-O-[1-(4-Methoxyphenyl)propylidene]-D-mannitol | C16H24O7

3,4-O-[1-(4-Methoxyphenyl)propylidene]-D-mannitol

  • Molecular FormulaC16H24O7
  • Average mass328.358 Da
  • Monoisotopic mass328.152191 Da
  • ChemSpider ID8791606

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3,4-O-[1-(4-Methoxyphenyl)propyliden]-D-mannitol [German] [ACD/IUPAC Name]
3,4-O-[1-(4-Methoxyphenyl)propylidene]-D-mannitol [ACD/IUPAC Name]
3,4-O-[1-(4-Méthoxyphényl)propylidène]-D-mannitol [French] [ACD/IUPAC Name]
D-Mannitol, 3,4-O-[1-(4-methoxyphenyl)propylidene]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 561.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 293.4±30.1 °C
Index of Refraction: 1.553
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 39.84
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 39.84
Polar Surface Area: 109 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 256.2±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-013  (Modified Grain method)
    Subcooled liquid VP: 4.93E-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):  254.8
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.886E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -13.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4794
   Biowin2 (Non-Linear Model)     :   0.0288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8258  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7960  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7511
   Biowin6 (MITI Non-Linear Model):   0.4799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0193
 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):  6.57E-009 Pa (4.93E-011 mm Hg)
  Log Koa (Koawin est  ): 15.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  456 
       Octanol/air (Koa) model:  340 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1271 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.017 (BCF = 1.039)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+012  hours   (4.251E+010 days)
    Half-Life from Model Lake : 1.113E+013  hours   (4.637E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.000509        3.12         1000       
   Water     25.6            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.0727          3.24e+003    0          
     Persistence Time: 682 hr

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