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Search term: MF = 'C_{14}H_{18}ClNO_{3}'
ChemSpider 2D Image | Propyl 4-[(4-chlorobutanoyl)amino]benzoate | C14H18ClNO3

Propyl 4-[(4-chlorobutanoyl)amino]benzoate

  • Molecular FormulaC14H18ClNO3
  • Average mass283.751 Da
  • Monoisotopic mass283.097534 Da
  • ChemSpider ID2803215

More details:

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

4-[(4-Chlorobutanoyl)amino]benzoate de propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-chloro-1-oxobutyl)amino]-, propyl ester [ACD/Index Name]
Propyl 4-[(4-chlorobutanoyl)amino]benzoate [ACD/IUPAC Name]
Propyl-4-[(4-chlorbutanoyl)amino]benzoat [German] [ACD/IUPAC Name]
353764-87-1 [RN]
AC1MSVVN
AGN-PC-0KWKKK
AKOS003491878
MCULE-3998991019
MolPort-002-793-926
More...

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

AK-968/12571123 [DBID]
ZINC02745969 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 465.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.2±24.6 °C
    Index of Refraction: 1.549
    Molar Refractivity: 75.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 277.30
    ACD/KOC (pH 5.5): 1951.05
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 277.30
    ACD/KOC (pH 7.4): 1951.05
    Polar Surface Area: 55 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 237.8±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-006 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):  14.21
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -8.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8854
   Biowin2 (Non-Linear Model)     :   0.9801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7721  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6198
   Biowin6 (MITI Non-Linear Model):   0.4193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0941
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 12.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7776 E-12 cm3/molecule-sec
      Half-Life =     1.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  399.3
      Log Koc:  2.601 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.032 (BCF = 107.8)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.267E+007  hours   (9.447E+005 days)
    Half-Life from Model Lake : 2.473E+008  hours   (1.031E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.000578        26.3         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.941           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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