ChemSpider 2D Image | N-Cyclohexyl-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide | C16H20N2O3

N-Cyclohexyl-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide

  • Molecular FormulaC16H20N2O3
  • Average mass288.342 Da
  • Monoisotopic mass288.147400 Da
  • ChemSpider ID663103

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

4H-1,4-Benzoxazine-4-acetamide, N-cyclohexyl-2,3-dihydro-3-oxo- [ACD/Index Name]
N-Cyclohexyl-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acétamide [French] [ACD/IUPAC Name]
26508-95-2 [RN]
AC1LFQNZ
AGN-PC-0JVZTU
AKOS001296773
MCULE-5230275685
MolPort-000-413-324
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00219499 [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: 591.3±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.4±29.8 °C
    Index of Refraction: 1.595
    Molar Refractivity: 78.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.80
    ACD/KOC (pH 5.5): 273.34
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.80
    ACD/KOC (pH 7.4): 273.34
    Polar Surface Area: 59 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 54.2±5.0 dyne/cm
    Molar Volume: 231.0±5.0 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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-010  (Modified Grain method)
    Subcooled liquid VP: 3.34E-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):  381.2
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.513E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -7.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1625
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3954  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9197  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5159
   Biowin6 (MITI Non-Linear Model):   0.3765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1580
 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):  4.45E-006 Pa (3.34E-008 mm Hg)
  Log Koa (Koawin est  ): 9.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.674 
       Octanol/air (Koa) model:  0.00126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.0917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9931 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.7
      Log Koc:  2.078 

 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 = 0.721 (BCF = 5.256)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.95E+006  hours   (1.229E+005 days)
    Half-Life from Model Lake : 3.218E+007  hours   (1.341E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0841          5.97         1000       
   Water     27.7            900          1000       
   Soil      72.1            1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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