ChemSpider 2D Image | 1-(4-chlorophenyl)-3-(4-isopropylanilino)-1-propanone | C18H20ClNO

1-(4-chlorophenyl)-3-(4-isopropylanilino)-1-propanone

  • Molecular FormulaC18H20ClNO
  • Average mass301.810 Da
  • Monoisotopic mass301.123352 Da
  • ChemSpider ID4317196

More details:

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

1-(4-chlorophenyl)-3-(4-isopropylanilino)-1-propanone
1-(4-Chlorophenyl)-3-[(4-isopropylphenyl)amino]-1-propanone [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-[(4-isopropylphényl)amino]-1-propanone [French] [ACD/IUPAC Name]
1-(4-Chlorophenyl)-3-[[4-(1-methylethyl)phenyl]amino]-1-propanone
1-(4-Chlorphenyl)-3-[(4-isopropylphenyl)amino]-1-propanon [German] [ACD/IUPAC Name]
1-Propanone, 1-(4-chlorophenyl)-3-[[4-(1-methylethyl)phenyl]amino]- [ACD/Index Name]
477334-23-9 [RN]
MFCD02765728 [MDL number]
1-(4-Chlorophenyl)-3-((4-isopropylphenyl)amino)propan-1-one
1-(4-CHLOROPHENYL)-3-[(4-ISOPROPYLPHENYL)AMINO]PROPAN-1-ONE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 462.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.6±25.9 °C
    Index of Refraction: 1.592
    Molar Refractivity: 89.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3493.99
    ACD/KOC (pH 5.5): 11468.99
    ACD/LogD (pH 7.4): 5.05
    ACD/BCF (pH 7.4): 4046.79
    ACD/KOC (pH 7.4): 13283.56
    Polar Surface Area: 29 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 263.3±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.5763
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.617E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -7.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2492
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0933  (months      )
   Biowin4 (Primary Survey Model) :   3.0478  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0639
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1879
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 12.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.644 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.5961 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6650
      Log Koc:  3.823 

 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 = 2.353 (BCF = 225.5)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.506E+005  hours   (3.961E+004 days)
    Half-Life from Model Lake : 1.037E+007  hours   (4.321E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.00414         2.87         1000       
   Water     6.1             1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  21.2            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

    Click to predict properties on the Chemicalize site


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