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ChemSpider 2D Image | 3-(3,4-Dimethoxyphenyl)-1,2-propanediol | C11H16O4

3-(3,4-Dimethoxyphenyl)-1,2-propanediol

  • Molecular FormulaC11H16O4
  • Average mass212.242 Da
  • Monoisotopic mass212.104858 Da
  • ChemSpider ID105274

More details:






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

1,2-Propanediol, 3-(3,4-dimethoxyphenyl)- [ACD/Index Name]
3-(3,4-Dimethoxyphenyl)-1,2-propandiol [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-1,2-propanediol [ACD/IUPAC Name]
3-(3,4-Diméthoxyphényl)-1,2-propanediol [French] [ACD/IUPAC Name]
3-(3,4-dimethoxyphenyl)propane-1,2-diol
2,3-Propanediol, 1-(3,4-dimethoxyphenyl)-
26509-45-5 [RN]
27353-57-7 [RN]
AC1L3LM5
AGN-PC-0JLLGF
More...

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

AI-942/13331556 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 381.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 184.5±26.5 °C
Index of Refraction: 1.536
Molar Refractivity: 56.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.94
ACD/KOC (pH 5.5): 55.94
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.94
ACD/KOC (pH 7.4): 55.94
Polar Surface Area: 59 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 182.2±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-007  (Modified Grain method)
    Subcooled liquid VP: 3.6E-006 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):  1.231e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-011  atm-m3/mole
   Group Method:   1.81E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -8.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2825
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8590  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8861  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7620
   Biowin6 (MITI Non-Linear Model):   0.8398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7506
 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):  0.00048 Pa (3.6E-006 mm Hg)
  Log Koa (Koawin est  ): 9.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00625 
       Octanol/air (Koa) model:  0.000455 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.184 
       Mackay model           :  0.333 
       Octanol/air (Koa) model:  0.0351 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6025 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.259 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.741E+007  hours   (7.253E+005 days)
    Half-Life from Model Lake : 1.899E+008  hours   (7.913E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0014          4.04         1000       
   Water     37.2            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 590 hr




                    

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