ChemSpider 2D Image | (2,4-Dioxo-2H-3,1-benzoxazin-1(4H)-yl)acetic acid | C10H7NO5

(2,4-Dioxo-2H-3,1-benzoxazin-1(4H)-yl)acetic acid

  • Molecular FormulaC10H7NO5
  • Average mass221.166 Da
  • Monoisotopic mass221.032425 Da
  • ChemSpider ID164282

More details:

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

(2,4-Dioxo-2H-3,1-benzoxazin-1(4H)-yl)acetic acid [ACD/IUPAC Name]
(2,4-Dioxo-2H-3,1-benzoxazin-1(4H)-yl)essigsäure [German] [ACD/IUPAC Name]
2H-3,1-Benzoxazine-1(4H)-acetic acid, 2,4-dioxo- [ACD/Index Name]
Acide (2,4-dioxo-2H-3,1-benzoxazin-1(4H)-yl)acétique [French] [ACD/IUPAC Name]
24648-52-0 [RN]
28802-09-7 [RN]
N-Carboxymethyl-2H-3,1-benzoxazine-2,4(1H)-dione
N-Carboxymethylisatoic anhydride

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

Density: 1.5±0.1 g/cm3
Boiling Point: 443.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 222.2±29.3 °C
Index of Refraction: 1.616
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): -1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 143.6±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-006  (Modified Grain method)
    Subcooled liquid VP: 2.54E-005 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):  511.4
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6397.1 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 :   1.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -9.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7149
   Biowin2 (Non-Linear Model)     :   0.6251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0750  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9142  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3176
   Biowin6 (MITI Non-Linear Model):   0.1401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6671
 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):  0.00339 Pa (2.54E-005 mm Hg)
  Log Koa (Koawin est  ): 11.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000886 
       Octanol/air (Koa) model:  0.198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.031 
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0925 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.196E+007  hours   (2.998E+006 days)
    Half-Life from Model Lake :  7.85E+008  hours   (3.271E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.000226        15           1000       
   Water     18.2            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.149           3.24e+003    0          
     Persistence Time: 759 hr

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