ChemSpider 2D Image | MFCD00225257 | C23H31NO2

MFCD00225257

  • Molecular FormulaC23H31NO2
  • Average mass353.498 Da
  • Monoisotopic mass353.235474 Da
  • ChemSpider ID1381632

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

(4-DIMETHYLAMINO-PHENYL)-(4-OCTYLOXY-PHENYL)-METHANONE
[4-(Dimethylamino)phenyl][4-(octyloxy)phenyl]methanon [German] [ACD/IUPAC Name]
[4-(Dimethylamino)phenyl][4-(octyloxy)phenyl]methanone [ACD/IUPAC Name]
[4-(Diméthylamino)phényl][4-(octyloxy)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(dimethylamino)phenyl][4-(octyloxy)phenyl]- [ACD/Index Name]
MFCD00225257
(4-dimethylaminophenyl)-(4-octoxyphenyl)methanone
[4-(dimethylamino)phenyl]-(4-octoxyphenyl)methanone
105740-53-2 [RN]
AC1LX6LL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/33192044 [DBID]
ZINC02088034 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 495.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.4±24.6 °C
    Index of Refraction: 1.547
    Molar Refractivity: 109.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 7.30
    ACD/LogD (pH 5.5): 6.91
    ACD/BCF (pH 5.5): 104891.32
    ACD/KOC (pH 5.5): 136581.00
    ACD/LogD (pH 7.4): 6.91
    ACD/BCF (pH 7.4): 104920.00
    ACD/KOC (pH 7.4): 136618.34
    Polar Surface Area: 30 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 345.1±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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-008  (Modified Grain method)
    Subcooled liquid VP: 6.81E-007 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):  0.008447
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.244E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -6.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6212
   Biowin2 (Non-Linear Model)     :   0.3555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3015
   Biowin6 (MITI Non-Linear Model):   0.0881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5906
 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):  9.08E-005 Pa (6.81E-007 mm Hg)
  Log Koa (Koawin est  ): 13.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  3.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.544 
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.5266 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.635 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.594E+004
      Log Koc:  4.414 

 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 = 2.229 (BCF = 169.6)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.277E+004  hours   (3449 days)
    Half-Life from Model Lake : 9.031E+005  hours   (3.763E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.0154          1.16         1000       
   Water     2.2             900          1000       
   Soil      31.3            1.8e+003     1000       
   Sediment  66.5            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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