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ChemSpider 2D Image | 1-{4-[2-(4-ACETYLPHENYL)ETHYL]PHENYL}ETHANONE | C18H18O2

1-{4-[2-(4-ACETYLPHENYL)ETHYL]PHENYL}ETHANONE

  • Molecular FormulaC18H18O2
  • Average mass266.334 Da
  • Monoisotopic mass266.130676 Da
  • ChemSpider ID12552

More details:

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

1-(4-(2-(4-ACETYL-PHENYL)-ETHYL)-PHENYL)-ETHANONE
1,1'-(1,2-Ethandiyldi-4,1-phenylen)diethanon [German] [ACD/IUPAC Name]
1,1'-(1,2-Ethanediyldi-4,1-phenylene)diethanone [ACD/IUPAC Name]
1,1'-(1,2-Éthanediyldi-4,1-phénylène)diéthanone [French] [ACD/IUPAC Name]
1-{4-[2-(4-ACETYLPHENYL)ETHYL]PHENYL}ETHANONE
793-06-6 [RN]
Ethanone, 1,1'-(1,2-ethanediyldi-4,1-phenylene)bis- [ACD/Index Name]
[793-06-6] [RN]
1-(4-[2-(4-Acetylphenyl)ethyl]phenyl)ethanone
1,1'-(1,2-Ethanediyldi-4,1-phenylene)bisethanone
More...

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

MFCD00060627 [DBID]
BRN 2215492 [DBID]
NSC 37517 [DBID]
NSC37517 [DBID]
ZINC01670087 [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: 419.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 156.7±23.8 °C
Index of Refraction: 1.567
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 541.29
ACD/KOC (pH 5.5): 3149.13
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 541.29
ACD/KOC (pH 7.4): 3149.13
Polar Surface Area: 34 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 246.0±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-006  (Modified Grain method)
    Subcooled liquid VP: 1.86E-005 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):  6.036
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-009  atm-m3/mole
   Group Method:   7.73E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.883E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -7.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7437
   Biowin2 (Non-Linear Model)     :   0.3716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4159  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1104
   Biowin6 (MITI Non-Linear Model):   0.0603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1139
 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):  0.00248 Pa (1.86E-005 mm Hg)
  Log Koa (Koawin est  ): 11.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.0358 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0419 
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  0.741 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3351 E-12 cm3/molecule-sec
      Half-Life =     0.944 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1624
      Log Koc:  3.210 

 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 = 1.617 (BCF = 41.43)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.236E+006  hours   (5.15E+004 days)
    Half-Life from Model Lake : 1.348E+007  hours   (5.619E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00576         22.6         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.23            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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