ChemSpider 2D Image | MIA | C9H7NO3

MIA

  • Molecular FormulaC9H7NO3
  • Average mass177.157 Da
  • Monoisotopic mass177.042587 Da
  • ChemSpider ID23504

More details:

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

10328-92-4 [RN]
1-Methyl-1H-benzo[d][1,3]oxazine-2,4-dione
1-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
1-Methyl-2H-3,1-benzoxazin-2,4(1H)-dion [German] [ACD/IUPAC Name]
1-Methyl-2H-3,1-benzoxazine-2,4(1H)-dione [ACD/IUPAC Name]
1-Méthyl-2H-3,1-benzoxazine-2,4(1H)-dione [French] [ACD/IUPAC Name]
233-714-8 [EINECS]
2H-3,1-Benzoxazine-2,4(1H)-dione, 1-methyl- [ACD/Index Name]
DM3140000
MFCD00006815 [MDL number]
More...

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

129887_ALDRICH [DBID]
383957 [DBID]
AI3-61135 [DBID]
AIDS054378 [DBID]
AIDS-054378 [DBID]
BRN 0383957 [DBID]
nchembio712-1 [DBID]
NSC 76087 [DBID]
NSC76087 [DBID]
ZINC00096613 [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: 297.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 133.7±22.6 °C
Index of Refraction: 1.584
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.10
ACD/KOC (pH 5.5): 95.60
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.10
ACD/KOC (pH 7.4): 95.60
Polar Surface Area: 47 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 131.4±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00118  (Modified Grain method)
    Subcooled liquid VP: 0.00333 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):  79.62
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  555.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.455E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -5.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6632
   Biowin2 (Non-Linear Model)     :   0.6208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8077  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5921  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2184
   Biowin6 (MITI Non-Linear Model):   0.1102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  0.444 Pa (0.00333 mm Hg)
  Log Koa (Koawin est  ): 8.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E-006 
       Octanol/air (Koa) model:  0.000161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000244 
       Mackay model           :  0.00054 
       Octanol/air (Koa) model:  0.0127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3388 E-12 cm3/molecule-sec
      Half-Life =     0.867 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000392 (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 = 1.873 (BCF = 74.64)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9528  hours   (397 days)
    Half-Life from Model Lake : 1.041E+005  hours   (4336 days)

 Removal In Wastewater Treatment:
    Total removal:               9.88  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.738           20.8         1000       
   Water     20.1            360          1000       
   Soil      78.5            720          1000       
   Sediment  0.647           3.24e+003    0          
     Persistence Time: 601 hr

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