ChemSpider 2D Image | Acetamide, N-hydroxy-N-(3-(5,6,7,8-tetrahydro-2-naphthalenyl)-2-propenyl)- | C15H19NO2

Acetamide, N-hydroxy-N-(3-(5,6,7,8-tetrahydro-2-naphthalenyl)-2-propenyl)-

  • Molecular FormulaC15H19NO2
  • Average mass245.317 Da
  • Monoisotopic mass245.141586 Da
  • ChemSpider ID4943502
  • Double-bond stereo - Double-bond stereo


More details:






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

Acetamide, N-hydroxy-N-(3-(5,6,7,8-tetrahydro-2-naphthalenyl)-2-propenyl)-
Acetamide, N-hydroxy-N-[(2E)-3-(5,6,7,8-tetrahydro-2-naphthalenyl)-2-propen-1-yl]- [ACD/Index Name]
N-Hydroxy-N-[(2E)-3-(5,6,7,8-tétrahydro-2-naphtalényl)-2-propén-1-yl]acétamide [French] [ACD/IUPAC Name]
N-Hydroxy-N-[(2E)-3-(5,6,7,8-tetrahydro-2-naphthalenyl)-2-propen-1-yl]acetamide [ACD/IUPAC Name]
N-Hydroxy-N-[(2E)-3-(5,6,7,8-tetrahydro-2-naphthalinyl)-2-propen-1-yl]acetamid [German] [ACD/IUPAC Name]
106328-50-1 [RN]
BW A797C
Bwa 797C
Bwa-797C
N-(3-(5,6,7,8-Tetrahydro-2-naphthyl)prop-2-enyl)acetohydroxamic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 441.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 220.7±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.88
ACD/KOC (pH 5.5): 1114.80
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.97
ACD/KOC (pH 7.4): 1098.00
Polar Surface Area: 41 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 212.1±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-009  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  44.85
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  404.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.614E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -8.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6308
   Biowin2 (Non-Linear Model)     :   0.3835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1420
   Biowin6 (MITI Non-Linear Model):   0.0466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0652
 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):  1.85E-005 Pa (1.39E-007 mm Hg)
  Log Koa (Koawin est  ): 11.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.0804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.854 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.9629 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.510 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.833750 E-17 cm3/molecule-sec
      Half-Life =     0.089 Days (at 7E11 mol/cm3)
      Half-Life =      2.143 Hrs
   Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.197E+004
      Log Koc:  4.078 

 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 = 1.778 (BCF = 59.94)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.395E+006  hours   (3.081E+005 days)
    Half-Life from Model Lake : 8.068E+007  hours   (3.362E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.00595         0.674        1000       
   Water     13.4            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.505           8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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