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Search term: MF = 'C_{17}H_{12}ClNO_{5}'
ChemSpider 2D Image | 3-Chloro-9,10-dimethoxy-5H-isoindolo[2,1-a][3,1]benzoxazine-5,11(6aH)-dione | C17H12ClNO5

3-Chloro-9,10-dimethoxy-5H-isoindolo[2,1-a][3,1]benzoxazine-5,11(6aH)-dione

  • Molecular FormulaC17H12ClNO5
  • Average mass345.734 Da
  • Monoisotopic mass345.040405 Da
  • ChemSpider ID2925101

More details:

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

3-Chlor-9,10-dimethoxy-5H-isoindolo[2,1-a][3,1]benzoxazin-5,11(6aH)-dion [German] [ACD/IUPAC Name]
3-Chloro-9,10-dimethoxy-5H-isoindolo[2,1-a][3,1]benzoxazine-5,11(6aH)-dione [ACD/IUPAC Name]
3-Chloro-9,10-diméthoxy-5H-isoindolo[2,1-a][3,1]benzoxazine-5,11(6aH)-dione [French] [ACD/IUPAC Name]
5H-Isoindolo[2,1-a][3,1]benzoxazine-5,11(6aH)-dione, 3-chloro-9,10-dimethoxy- [ACD/Index Name]
(6aR)-3-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione
370586-01-9 [RN]
3-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione
AC1MW2ZF
AGN-PC-0JXVSK
MCULE-4763601876
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 609.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.5±31.5 °C
    Index of Refraction: 1.683
    Molar Refractivity: 84.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 70.18
    ACD/KOC (pH 5.5): 729.69
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 70.18
    ACD/KOC (pH 7.4): 729.69
    Polar Surface Area: 65 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 69.5±5.0 dyne/cm
    Molar Volume: 223.2±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-011  (Modified Grain method)
    Subcooled liquid VP: 9.51E-009 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):  38.79
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.937E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -10.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0487
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1983  (months      )
   Biowin4 (Primary Survey Model) :   3.7722  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5827
   Biowin6 (MITI Non-Linear Model):   0.3110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2094
 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):  1.27E-006 Pa (9.51E-009 mm Hg)
  Log Koa (Koawin est  ): 12.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37 
       Octanol/air (Koa) model:  2.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3379 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.8
      Log Koc:  2.075 

 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 = 1.310 (BCF = 20.41)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.067E+009  hours   (4.447E+007 days)
    Half-Life from Model Lake : 1.164E+010  hours   (4.851E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.000771        4.81         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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