ChemSpider 2D Image | 1,1'-{(2-Hydroxypropane-1,3-diyl)bis[oxy(3-methoxy-4,1-phenylene)]}dipropan-1-one | C23H28O7

1,1'-{(2-Hydroxypropane-1,3-diyl)bis[oxy(3-methoxy-4,1-phenylene)]}dipropan-1-one

  • Molecular FormulaC23H28O7
  • Average mass416.464 Da
  • Monoisotopic mass416.183502 Da
  • ChemSpider ID1142464

More details:

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

1,1'-{(2-Hydroxy-1,3-propandiyl)bis[oxy(3-methoxy-4,1-phenylen)]}di(1-propanon) [German] [ACD/IUPAC Name]
1,1'-{(2-Hydroxy-1,3-propanediyl)bis[oxy(3-methoxy-4,1-phenylene)]}di(1-propanone) [ACD/IUPAC Name]
1,1'-{(2-Hydroxy-1,3-propanediyl)bis[oxy(3-méthoxy-4,1-phénylène)]}di(1-propanone) [French] [ACD/IUPAC Name]
1,1'-{(2-Hydroxypropane-1,3-diyl)bis[oxy(3-methoxy-4,1-phenylene)]}dipropan-1-one
1-Propanone, 1,1'-[(2-hydroxy-1,3-propanediyl)bis[oxy(3-methoxy-4,1-phenylene)]]bis- [ACD/Index Name]
1,1'-{(2-hydroxypropane-1,3-diyl)bis[oxy(3-methoxybenzene-4,1-diyl)]}dipropan-1-one
1-[4-[2-hydroxy-3-(2-methoxy-4-propanoylphenoxy)propoxy]-3-methoxyphenyl]propan-1-one
1-{4-[2-HYDROXY-3-(2-METHOXY-4-PROPANOYLPHENOXY)PROPOXY]-3-METHOXYPHENYL}PROPAN-1-ONE
1-{4-[2-Hydroxy-3-(2-methoxy-4-propionyl-phenoxy)-propoxy]-3-methoxy-phenyl}-propan-1-one
1-PROPANOL,3-[(4-CHLOROPHENYL)THIO]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0031728.P001 [DBID]
CBMicro_031775 [DBID]
ZINC01208820 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 592.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 200.4±22.2 °C
    Index of Refraction: 1.544
    Molar Refractivity: 112.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 133.12
    ACD/KOC (pH 5.5): 1153.83
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 133.12
    ACD/KOC (pH 7.4): 1153.82
    Polar Surface Area: 91 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 356.8±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-013  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  97.4
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-018  atm-m3/mole
   Group Method:   1.20E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -16.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2493
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1613  (months      )
   Biowin4 (Primary Survey Model) :   3.6404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8486
   Biowin6 (MITI Non-Linear Model):   0.7070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0556
 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):  4.4E-009 Pa (3.3E-011 mm Hg)
  Log Koa (Koawin est  ): 18.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  682 
       Octanol/air (Koa) model:  5.6E+005 
   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 =  57.2009 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.244 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    :  983.8
      Log Koc:  2.993 

 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 = -0.472 (BCF = 0.3371)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.957E+010  hours   (4.149E+009 days)
    Half-Life from Model Lake : 1.086E+012  hours   (4.526E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.00299         4.49         1000       
   Water     18.7            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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