ChemSpider 2D Image | (2Z)-2-Acetamido-3-(2-naphthyl)acrylic acid | C15H13NO3

(2Z)-2-Acetamido-3-(2-naphthyl)acrylic acid

  • Molecular FormulaC15H13NO3
  • Average mass255.269 Da
  • Monoisotopic mass255.089539 Da
  • ChemSpider ID4644284

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(Acetylamino)-3-(2-naphthalenyl)-2-propenoic acid
(2Z)-2-Acetamido-3-(2-naphthyl)acrylic acid [ACD/IUPAC Name]
(2Z)-2-Acetamido-3-(2-naphthyl)acrylsäure [German] [ACD/IUPAC Name]
194149-49-0 [RN]
2-Propenoic acid, 2-(acetylamino)-3-(2-naphthalenyl)-, (2Z)- [ACD/Index Name]
Acide (2Z)-2-acétamido-3-(2-naphtyl)acrylique [French] [ACD/IUPAC Name]
(2Z)-2-acetamido-3-(naphthalen-2-yl)prop-2-enoic acid
2-(acetylamino)-3-(2-naphthyl)acrylic acid
2-ACETAMIDO-3-(NAPHTHALEN-2-YL)PROP-2-ENOIC ACID
2-Propenoic acid, 2-(acetylamino)-3-(2-naphthalenyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 545.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 283.4±30.1 °C
Index of Refraction: 1.674
Molar Refractivity: 74.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.86
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 197.9±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-010  (Modified Grain method)
    Subcooled liquid VP: 7.41E-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):  296
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  983.02 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 :   1.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -12.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9089
   Biowin2 (Non-Linear Model)     :   0.9381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9454  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0704  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3246
   Biowin6 (MITI Non-Linear Model):   0.1263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3661
 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):  9.88E-006 Pa (7.41E-008 mm Hg)
  Log Koa (Koawin est  ): 14.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  52.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6784 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.873 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  566.8
      Log Koc:  2.753 

 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: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.315E+010  hours   (2.215E+009 days)
    Half-Life from Model Lake : 5.798E+011  hours   (2.416E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       5.65e-006       3.99         1000       
   Water     20.9            360          1000       
   Soil      79              720          1000       
   Sediment  0.0925          3.24e+003    0          
     Persistence Time: 729 hr

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