ChemSpider 2D Image | 7-Methoxy-2-thiophen-2-yl-3-p-tolyl-3H-9-oxa-1,3-diaza-anthracene-4,10-dione | C23H16N2O4S

7-Methoxy-2-thiophen-2-yl-3-p-tolyl-3H-9-oxa-1,3-diaza-anthracene-4,10-dione

  • Molecular FormulaC23H16N2O4S
  • Average mass416.449 Da
  • Monoisotopic mass416.083069 Da
  • ChemSpider ID1443313

More details:






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

4H-[1]Benzopyrano[2,3-d]pyrimidine-4,5(3H)-dione, 8-methoxy-3-(4-methylphenyl)-2-(2-thienyl)- [ACD/Index Name]
7-Methoxy-2-thiophen-2-yl-3-p-tolyl-3H-9-oxa-1,3-diaza-anthracene-4,10-dione
8-Methoxy-3-(4-methylphenyl)-2-(2-thienyl)-4H-chromeno[2,3-d]pyrimidin-4,5(3H)-dion [German] [ACD/IUPAC Name]
8-Methoxy-3-(4-methylphenyl)-2-(2-thienyl)-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione [ACD/IUPAC Name]
8-Méthoxy-3-(4-méthylphényl)-2-(2-thiényl)-4H-chroméno[2,3-d]pyrimidine-4,5(3H)-dione [French] [ACD/IUPAC Name]
883955-48-4 [RN]
8-methoxy-2-(thiophen-2-yl)-3-(p-tolyl)-3H-chromeno[2,3-d]pyrimidine-4,5-dione
8-methoxy-3-(4-methylphenyl)-2-(2-thienyl)-3-hydrochromeno[2,3-d]pyrimidine-4,5-dione
8-methoxy-3-(4-methylphenyl)-2-(thiophen-2-yl)-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione
8-methoxy-3-(4-methylphenyl)-2-thiophen-2-ylchromeno[2,3-d]pyrimidine-4,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000331939 [DBID]
SMR000221380 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 587.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 309.0±32.9 °C
Index of Refraction: 1.703
Molar Refractivity: 114.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.21
ACD/KOC (pH 5.5): 1123.19
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.21
ACD/KOC (pH 7.4): 1123.19
Polar Surface Area: 96 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 295.8±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-013  (Modified Grain method)
    Subcooled liquid VP: 5.56E-011 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):  0.04801
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060921 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -13.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0848
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0111  (months      )
   Biowin4 (Primary Survey Model) :   3.5158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2321
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1733
 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):  7.41E-009 Pa (5.56E-011 mm Hg)
  Log Koa (Koawin est  ): 18.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  405 
       Octanol/air (Koa) model:  8.53E+005 
   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 = 209.0506 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   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    :  1.319E+004
      Log Koc:  4.120 

 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 = 2.700 (BCF = 501.1)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.24E+011  hours   (2.183E+010 days)
    Half-Life from Model Lake : 5.717E+012  hours   (2.382E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.000204        1.18         1000       
   Water     4.02            1.44e+003    1000       
   Soil      60.8            2.88e+003    1000       
   Sediment  35.1            1.3e+004     0          
     Persistence Time: 4.29e+003 hr




                    

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