ChemSpider 2D Image | 3-(3,4,5-Trimethoxybenzyl)-3,4-dihydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-6-one | C25H23NO6

3-(3,4,5-Trimethoxybenzyl)-3,4-dihydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-6-one

  • Molecular FormulaC25H23NO6
  • Average mass433.453 Da
  • Monoisotopic mass433.152527 Da
  • ChemSpider ID1391235

More details:






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

2H,6H-[2]Benzopyrano[3,4-f]-1,3-benzoxazin-6-one, 3,4-dihydro-3-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
3-(3,4,5-Trimethoxybenzyl)-3,4-dihydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-6-on [German] [ACD/IUPAC Name]
3-(3,4,5-Trimethoxybenzyl)-3,4-dihydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-6-one [ACD/IUPAC Name]
3-(3,4,5-Triméthoxybenzyl)-3,4-dihydro-2H,6H-benzo[3,4]chroméno[8,7-e][1,3]oxazin-6-one [French] [ACD/IUPAC Name]
3-(3,4,5-Trimethoxy-benzyl)-3,4-dihydro-2H-1,5-dioxa-3-aza-chrysen-6-one
3-[(3,4,5-trimethoxyphenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one
3-[(3,4,5-trimethoxyphenyl)methyl]-2H,4H-benzo[c]1,3-oxazaperhydroino[6,5-h]chromen-6-one
859138-74-2 [RN]
C25H23NO6

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

Density: 1.3±0.1 g/cm3
Boiling Point: 594.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.4±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 117.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1007.04
ACD/KOC (pH 5.5): 4859.95
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1044.35
ACD/KOC (pH 7.4): 5040.02
Polar Surface Area: 66 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 332.9±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-013  (Modified Grain method)
    Subcooled liquid VP: 1.05E-010 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):  4.218
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.219E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -12.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0377
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8942  (months      )
   Biowin4 (Primary Survey Model) :   3.4718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4377
   Biowin6 (MITI Non-Linear Model):   0.1107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4917
 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):  1.4E-008 Pa (1.05E-010 mm Hg)
  Log Koa (Koawin est  ): 15.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  214 
       Octanol/air (Koa) model:  366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 338.8470 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.727 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.165E+005
      Log Koc:  5.962 

 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 = 1.599 (BCF = 39.75)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.618E+010  hours   (3.174E+009 days)
    Half-Life from Model Lake : 8.311E+011  hours   (3.463E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.00115         0.758        1000       
   Water     11              1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.27            1.3e+004     0          
     Persistence Time: 2.58e+003 hr




                    

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