ChemSpider 2D Image | MFCD00089995 | C17H16O6

MFCD00089995

  • Molecular FormulaC17H16O6
  • Average mass316.305 Da
  • Monoisotopic mass316.094696 Da
  • ChemSpider ID61874

More details:

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

1,3-Bis(4-carboxyphenoxy)propane
3753-81-9 [RN]
4,4'-(1,3-Propanediylbis(oxy))bis-benzoic acid
4,4'-[1,3-Propandiylbis(oxy)]dibenzoesäure [German] [ACD/IUPAC Name]
4,4'-[1,3-Propanediylbis(oxy)]dibenzoic acid [ACD/IUPAC Name]
4,4'-[Propane-1,3-diylbis(oxy)]dibenzoic acid
Acide 4,4'-[1,3-propanediylbis(oxy)]dibenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4,4'-(1,3-propanediylbis(oxy))bis-
Benzoic acid, 4,4'-[1,3-propanediylbis(oxy)]bis- [ACD/Index Name]
MFCD00089995
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1XMW35DTHB [DBID]
655538_ALDRICH [DBID]
UNII:1XMW35DTHB [DBID]
UNII-1XMW35DTHB [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 533.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 196.7±18.1 °C
Index of Refraction: 1.602
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 2.12
ACD/KOC (pH 5.5): 14.45
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 239.9±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-010  (Modified Grain method)
    Subcooled liquid VP: 3.79E-008 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):  3.356
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63255 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 :   9.84E-016  atm-m3/mole
   Group Method:   8.29E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.109E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -13.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2145
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1295
   Biowin6 (MITI Non-Linear Model):   0.9600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0378
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.05E-006 Pa (3.79E-008 mm Hg)
  Log Koa (Koawin est  ): 17.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9417 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2924
      Log Koc:  3.466 

 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: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.256E+011  hours   (5.234E+009 days)
    Half-Life from Model Lake :  1.37E+012  hours   (5.709E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       1.99e-006       7.79         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.95            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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