ChemSpider 2D Image | 2,2'-[1,3-Propanediylbis(oxy-4,1-phenylene)]disuccinic acid | C23H24O10

2,2'-[1,3-Propanediylbis(oxy-4,1-phenylene)]disuccinic acid

  • Molecular FormulaC23H24O10
  • Average mass460.431 Da
  • Monoisotopic mass460.136932 Da
  • ChemSpider ID2359838

More details:

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

2,2'-[1,3-Propandiylbis(oxy-4,1-phenylen)]dibernsteinsäure [German] [ACD/IUPAC Name]
2,2'-[1,3-Propanediylbis(oxy-4,1-phenylene)]disuccinic acid [ACD/IUPAC Name]
2,2'-[Propane-1,3-diylbis(oxy-4,1-phenylene)]disuccinic acid
Acide 2,2'-[1,3-propanediylbis(oxy-4,1-phénylène)]disuccinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2,2'-[1,3-propanediylbis(oxy-4,1-phenylene)]bis- [ACD/Index Name]
2-(4-{3-[4-(1,2-Dicarboxy-ethyl)-phenoxy]-propoxy}-phenyl)-succinic acid
2,2'-[propane-1,3-diylbis(oxybenzene-4,1-diyl)]dibutanedioic acid
2-[4-[3-[4-(1,2-dicarboxyethyl)phenoxy]propoxy]phenyl]butanedioic acid
78546-42-6 [RN]

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

BAS 00404269 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 633.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 214.6±25.0 °C
    Index of Refraction: 1.604
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): -2.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 168 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 66.5±3.0 dyne/cm
    Molar Volume: 326.5±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-016  (Modified Grain method)
    Subcooled liquid VP: 2.78E-013 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):  72.06
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.866E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -24.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1923
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3741  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.7429  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7508
   Biowin6 (MITI Non-Linear Model):   0.5126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1430
 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):  3.71E-011 Pa (2.78E-013 mm Hg)
  Log Koa (Koawin est  ): 26.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E+004 
       Octanol/air (Koa) model:  3.19E+013 
   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 =  75.1143 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.709 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    :  8.254E+005
      Log Koc:  5.917 

 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: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.852E+022  hours   (3.272E+021 days)
    Half-Life from Model Lake : 8.566E+023  hours   (3.569E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       3.67e-012       3.42         1000       
   Water     23.2            208          1000       
   Soil      76.7            416          1000       
   Sediment  0.0694          1.87e+003    0          
     Persistence Time: 438 hr

    Click to predict properties on the Chemicalize site


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