ChemSpider 2D Image | MFCD00157579 | C16H19NO4

MFCD00157579

  • Molecular FormulaC16H19NO4
  • Average mass289.326 Da
  • Monoisotopic mass289.131409 Da
  • ChemSpider ID2125999

More details:

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

3-Cyclohexene-1-carboxylic acid, 6-[[(4-ethoxyphenyl)amino]carbonyl]- [ACD/Index Name]
6-[(4-Ethoxyphenyl)carbamoyl]-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-[(4-Ethoxyphenyl)carbamoyl]-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
Acide 6-[(4-éthoxyphényl)carbamoyl]-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
MFCD00157579
N-(4-ETHOXYPHENYL)-1,2,3,6-TETRAHYDROPHTHALAMIC ACID
6-(4-Ethoxy-phenylcarbamoyl)-cyclohex-3-enecarboxylic acid
6-(p-phenetylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
6-[(4-ethoxyanilino)carbonyl]-3-cyclohexene-1-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000060999 [DBID]
SMR000069764 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 543.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 282.7±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 26.92
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 231.1±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-010  (Modified Grain method)
    Subcooled liquid VP: 6.57E-008 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):  46.6
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.576E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -12.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0246
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8121  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0984  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5138
   Biowin6 (MITI Non-Linear Model):   0.2170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1105
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.76E-006 Pa (6.57E-008 mm Hg)
  Log Koa (Koawin est  ): 15.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.342 
       Octanol/air (Koa) model:  847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.3149 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.453 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.3
      Log Koc:  2.018 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.729E+011  hours   (7.204E+009 days)
    Half-Life from Model Lake : 1.886E+012  hours   (7.859E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       1.97e-006       0.934        1000       
   Water     17.1            360          1000       
   Soil      82.7            720          1000       
   Sediment  0.242           3.24e+003    0          
     Persistence Time: 772 hr

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