ChemSpider 2D Image | caroxazone | C10H10N2O3

caroxazone

  • Molecular FormulaC10H10N2O3
  • Average mass206.198 Da
  • Monoisotopic mass206.069138 Da
  • ChemSpider ID27057

More details:






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

18464-39-6 [RN]
2-(2-Oxo-2H-1,3-benzoxazin-3(4H)-yl)acetamid [German] [ACD/IUPAC Name]
2-(2-Oxo-2H-1,3-benzoxazin-3(4H)-yl)acetamide [ACD/IUPAC Name]
2-(2-Oxo-2H-1,3-benzoxazin-3(4H)-yl)acétamide [French] [ACD/IUPAC Name]
242-345-1 [EINECS]
2H-1,3-Benzoxazine-3(4H)-acetamide, 2-oxo- [ACD/Index Name]
807N226MNL
caroxazone [USAN]
2-(2-keto-4H-1,3-benzoxazin-3-yl)acetamide
2-(2-oxo-3,4-dihydro-2H-1,3-benzoxazin-3-yl)acetamide
More...

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

3354 [DBID]
BRN 1216828 [DBID]
D03409 [DBID]
FI 6654 [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: 435.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.9±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.78
ACD/KOC (pH 5.5): 52.59
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 52.59
Polar Surface Area: 73 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 153.2±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) =  -0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-008  (Modified Grain method)
    MP  (exp database):  204 deg C
    Subcooled liquid VP: 2.46E-006 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):  8324
       log Kow used: -0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75634 mg/L

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

 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]:  1.027E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.73  (KowWin est)
  Log Kaw used:  -8.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9391
   Biowin2 (Non-Linear Model)     :   0.9777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6426  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9493  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2084
   Biowin6 (MITI Non-Linear Model):   0.2080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0949
 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):  0.000328 Pa (2.46E-006 mm Hg)
  Log Koa (Koawin est  ): 7.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00915 
       Octanol/air (Koa) model:  9.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.423 
       Octanol/air (Koa) model:  0.000721 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5175 E-12 cm3/molecule-sec
      Half-Life =     0.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.51
      Log Koc:  1.371 

 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: -0.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.78E+006  hours   (2.825E+005 days)
    Half-Life from Model Lake : 7.396E+007  hours   (3.082E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00336         12.5         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 972 hr




                    

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