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ChemSpider 2D Image | 4-CHLOROETHCATHINONE | C11H14ClNO

4-CHLOROETHCATHINONE

  • Molecular FormulaC11H14ClNO
  • Average mass211.688 Da
  • Monoisotopic mass211.076385 Da
  • ChemSpider ID28764

More details:

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

1-(4-Chlorophenyl)-2-(ethylamino)-1-propanone [ACD/IUPAC Name]
1-(4-Chlorophényl)-2-(éthylamino)-1-propanone [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-2-(ethylamino)-1-propanon [German] [ACD/IUPAC Name]
1-Propanone, 1-(4-chlorophenyl)-2-(ethylamino)- [ACD/Index Name]
4-CHLOROETHCATHINONE
1-(4-chlorophenyl)-2-(ethylamino)propan-1-one
14919-85-8 [RN]
1-PROPANONE,1-(4-CHLOROPHENYL)-2-(ETHYLAMINO)-, HYDROCHLORIDE (1:1)
22198-75-0 [RN]
4-CEC
More...

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

E5C1642KA2 [DBID]
UNII:E5C1642KA2 [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: 317.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 146.0±22.3 °C
Index of Refraction: 1.524
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 12.52
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 29.50
ACD/KOC (pH 7.4): 346.82
Polar Surface Area: 29 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 191.6±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000854  (Modified Grain method)
    Subcooled liquid VP: 0.00269 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):  1099
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12352 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -5.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6250
   Biowin2 (Non-Linear Model)     :   0.2049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2720
   Biowin6 (MITI Non-Linear Model):   0.0827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4615
 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):  0.359 Pa (0.00269 mm Hg)
  Log Koa (Koawin est  ): 8.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-006 
       Octanol/air (Koa) model:  9.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000302 
       Mackay model           :  0.000669 
       Octanol/air (Koa) model:  0.00788 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1658 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  458.9
      Log Koc:  2.662 

 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 = 0.757 (BCF = 5.717)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.476E+004  hours   (615.2 days)
    Half-Life from Model Lake : 1.612E+005  hours   (6716 days)

 Removal In Wastewater Treatment:
    Total removal:               5.53  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.103           2.94         1000       
   Water     18.1            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.395           8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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