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ChemSpider 2D Image | 4-(Propionylamino)phenyl 2-methylbenzoate | C17H17NO3

4-(Propionylamino)phenyl 2-methylbenzoate

  • Molecular FormulaC17H17NO3
  • Average mass283.322 Da
  • Monoisotopic mass283.120850 Da
  • ChemSpider ID12571729

More details:

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

2-Méthylbenzoate de 4-(propionylamino)phényle [French] [ACD/IUPAC Name]
4-(Propionylamino)phenyl 2-methylbenzoate [ACD/IUPAC Name]
4-(Propionylamino)phenyl-2-methylbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-methyl-, 4-[(1-oxopropyl)amino]phenyl ester [ACD/Index Name]
[4-(propanoylamino)phenyl] 2-methylbenzoate
2-Methyl-benzoic acid 4-propionylamino-phenyl ester
4-(propanoylamino)phenyl 2-methylbenzoate
4-PROPANAMIDOPHENYL 2-METHYLBENZOATE
898130-35-3 [RN]
MFCD08097364

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 495.8±38.0 °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: 253.6±26.8 °C
    Index of Refraction: 1.600
    Molar Refractivity: 81.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 284.89
    ACD/KOC (pH 5.5): 1989.14
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 284.89
    ACD/KOC (pH 7.4): 1989.14
    Polar Surface Area: 55 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 238.7±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-009  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  28.93
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -9.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0517
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5842  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8048  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4966
   Biowin6 (MITI Non-Linear Model):   0.3533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7487
 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):  6.16E-005 Pa (4.62E-007 mm Hg)
  Log Koa (Koawin est  ): 12.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0487 
       Octanol/air (Koa) model:  0.433 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.638 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1272 E-12 cm3/molecule-sec
      Half-Life =     0.707 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1244
      Log Koc:  3.095 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.756 (BCF = 57.06)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.584E+007  hours   (1.91E+006 days)
    Half-Life from Model Lake :     5E+008  hours   (2.084E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.000553        17           1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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