ChemSpider 2D Image | 6,7-Dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-3,1-benzoxazin-4-one | C19H19NO7

6,7-Dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-3,1-benzoxazin-4-one

  • Molecular FormulaC19H19NO7
  • Average mass373.357 Da
  • Monoisotopic mass373.116150 Da
  • ChemSpider ID1552371

More details:

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

4H-3,1-Benzoxazin-4-one, 6,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
6,7-Dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-3,1-benzoxazin-4-on [German] [ACD/IUPAC Name]
6,7-Dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-3,1-benzoxazin-4-one [ACD/IUPAC Name]
6,7-Diméthoxy-2-(3,4,5-triméthoxyphényl)-4H-3,1-benzoxazin-4-one [French] [ACD/IUPAC Name]
6,7-Dimethoxy-2-(3,4,5-trimethoxy-phenyl)-benzo[d][1,3]oxazin-4-one
312317-43-4 [RN]
6,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,1-benzoxazin-4-one
6,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)benzo[d]1,3-oxazin-4-one

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

A1852/0077989 [DBID]
BAS 00762592 [DBID]
EU-0051904 [DBID]
ZINC02500855 [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: 514.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 213.7±24.6 °C
    Index of Refraction: 1.561
    Molar Refractivity: 93.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.05
    ACD/KOC (pH 5.5): 556.38
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.05
    ACD/KOC (pH 7.4): 556.39
    Polar Surface Area: 85 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 39.7±7.0 dyne/cm
    Molar Volume: 289.4±7.0 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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-010  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  423.2
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.962E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -11.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4035
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2237  (months      )
   Biowin4 (Primary Survey Model) :   3.9236  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9562
   Biowin6 (MITI Non-Linear Model):   0.7997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1184
 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):  2.44E-006 Pa (1.83E-008 mm Hg)
  Log Koa (Koawin est  ): 12.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23 
       Octanol/air (Koa) model:  0.622 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.1480 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.308E+004
      Log Koc:  4.969 

 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 = 0.223 (BCF = 1.67)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.394E+009  hours   (3.081E+008 days)
    Half-Life from Model Lake : 8.066E+010  hours   (3.361E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000108        1.26         1000       
   Water     40.4            1.44e+003    1000       
   Soil      59.5            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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