ChemSpider 2D Image | 1,1'-(1,3-Propanediyldi-4,1-phenylene)diethanone | C19H20O2

1,1'-(1,3-Propanediyldi-4,1-phenylene)diethanone

  • Molecular FormulaC19H20O2
  • Average mass280.361 Da
  • Monoisotopic mass280.146332 Da
  • ChemSpider ID205741

More details:

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

1,1'-(1,3-Propandiyldi-4,1-phenylen)diethanon [German] [ACD/IUPAC Name]
1,1'-(1,3-Propanediyldi-4,1-phenylene)diethanone [ACD/IUPAC Name]
1,1'-(1,3-Propanediyldi-4,1-phénylène)diéthanone [French] [ACD/IUPAC Name]
Ethanone, 1,1'-(1,3-propanediyldi-4,1-phenylene)bis- [ACD/Index Name]
1,1'-(Propane-1,3-diylbis(4,1-phenylene))diethanone
1,1'-(PROPANE-1,3-DIYLDIBENZENE-4,1-DIYL)DIETHANONE
1-[4-[3-(4-acetylphenyl)propyl]phenyl]ethanone
1-{4-[3-(4-acetylphenyl)propyl]phenyl}ethan-1-one
1-{4-[3-(4-ACETYLPHENYL)PROPYL]PHENYL}ETHANONE
4-[1-(3-Carboxy-4-hydroxy-1-naphthyl)-3-oxo-1H,3H-benzo[de]isochromen-1-yl]-1-hydroxy-6-(octadecyloxy)-2-naphthoic acid [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC37520 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 442.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 165.1±23.8 °C
Index of Refraction: 1.561
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 601.41
ACD/KOC (pH 5.5): 3395.73
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 601.41
ACD/KOC (pH 7.4): 3395.73
Polar Surface Area: 34 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 262.5±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-007  (Modified Grain method)
    Subcooled liquid VP: 9.72E-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):  1.912
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-009  atm-m3/mole
   Group Method:   1.09E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.270E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -6.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7371
   Biowin2 (Non-Linear Model)     :   0.3264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1181
   Biowin6 (MITI Non-Linear Model):   0.0617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0879
 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):  0.0013 Pa (9.72E-006 mm Hg)
  Log Koa (Koawin est  ): 11.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00231 
       Octanol/air (Koa) model:  0.0834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0772 
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.87 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7481 E-12 cm3/molecule-sec
      Half-Life =     0.839 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2995
      Log Koc:  3.476 

 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 = 1.995 (BCF = 98.96)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.994E+005  hours   (3.748E+004 days)
    Half-Life from Model Lake : 9.812E+006  hours   (4.088E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.00795         20.1         1000       
   Water     9.82            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  9.03            8.1e+003     0          
     Persistence Time: 2e+003 hr

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