ChemSpider 2D Image | 1-[(4-Chlorophenyl)amino]-1-oxo-2-propanyl 4-(hexyloxy)benzoate | C22H26ClNO4

1-[(4-Chlorophenyl)amino]-1-oxo-2-propanyl 4-(hexyloxy)benzoate

  • Molecular FormulaC22H26ClNO4
  • Average mass403.899 Da
  • Monoisotopic mass403.155029 Da
  • ChemSpider ID4198131

More details:

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

1-[(4-Chlorophenyl)amino]-1-oxo-2-propanyl 4-(hexyloxy)benzoate [ACD/IUPAC Name]
1-[(4-Chlorphenyl)amino]-1-oxo-2-propanyl-4-(hexyloxy)benzoat [German] [ACD/IUPAC Name]
4-(Hexyloxy)benzoate de 1-[(4-chlorophényl)amino]-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(hexyloxy)-, 2-[(4-chlorophenyl)amino]-1-methyl-2-oxoethyl ester [ACD/Index Name]
1-((4-chlorophenyl)amino)-1-oxopropan-2-yl 4-(hexyloxy)benzoate
1-[(4-CHLOROPHENYL)CARBAMOYL]ETHYL 4-(HEXYLOXY)BENZOATE
855002-23-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 587.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 309.0±27.3 °C
Index of Refraction: 1.567
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.25
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19339.71
ACD/KOC (pH 5.5): 40721.81
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19339.35
ACD/KOC (pH 7.4): 40721.05
Polar Surface Area: 65 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 340.2±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-011  (Modified Grain method)
    Subcooled liquid VP: 4.01E-009 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):  0.01487
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.507E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -9.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9975
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8802  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4453
   Biowin6 (MITI Non-Linear Model):   0.1609
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0604
 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):  5.35E-007 Pa (4.01E-009 mm Hg)
  Log Koa (Koawin est  ): 15.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61 
       Octanol/air (Koa) model:  1.88E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2574 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.804E+004
      Log Koc:  4.256 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.483E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.006  years  
  Kb Half-Life at pH 7:      40.058  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.069 (BCF = 1.173e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.382E+008  hours   (9.925E+006 days)
    Half-Life from Model Lake : 2.598E+009  hours   (1.083E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.00583         6.22         1000       
   Water     2.78            900          1000       
   Soil      45.3            1.8e+003     1000       
   Sediment  51.9            8.1e+003     0          
     Persistence Time: 3.5e+003 hr

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