ChemSpider 2D Image | MFCD00713343 | C25H20N4O2

MFCD00713343

  • Molecular FormulaC25H20N4O2
  • Average mass408.452 Da
  • Monoisotopic mass408.158630 Da
  • ChemSpider ID4582591

More details:






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

6H-[1]Benzopyrano[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine, 7,9-dihydro-7-(4-methoxyphenyl)-6-phenyl- [ACD/Index Name]
7-(4-Methoxyphenyl)-6-phenyl-7,9-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-(4-Methoxyphenyl)-6-phenyl-7,9-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(4-Méthoxyphényl)-6-phényl-7,9-dihydro-6H-chroméno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
METHYL 4-(6-PHENYL-7,12-DIHYDRO-6H-CHROMENO[4,3-D][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL)PHENYL ETHER
MFCD00713343
11-(4-methoxyphenyl)-9-phenyl-8-oxa-12,13,15,17-tetraazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
300586-64-5 [RN]
7-(4-Methoxy-phenyl)-6-phenyl-7,11-dihydro-6H-5-oxa-7a,8,10,11-tetraaza-cyclopenta[b]phenanthrene
AC1Q4AY7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00888967 [DBID]
EU-0042659 [DBID]
NCI60_041470 [DBID]
NSC721070 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 608.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 321.9±34.3 °C
Index of Refraction: 1.715
Molar Refractivity: 118.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 110.95
ACD/KOC (pH 5.5): 449.58
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1549.45
ACD/KOC (pH 7.4): 6278.65
Polar Surface Area: 58 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 300.7±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-014  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  0.1409
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.160E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -14.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9450
   Biowin2 (Non-Linear Model)     :   0.9708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2023  (months      )
   Biowin4 (Primary Survey Model) :   3.4176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3854
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1958
 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):  2.08E-009 Pa (1.56E-011 mm Hg)
  Log Koa (Koawin est  ): 19.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+003 
       Octanol/air (Koa) model:  5.87E+006 
   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 = 217.7127 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  8.689E+006
      Log Koc:  6.939 

 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 = 3.163 (BCF = 1456)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.106E+013  hours   (4.608E+011 days)
    Half-Life from Model Lake : 1.206E+014  hours   (5.027E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       4.45e-005       0.246        1000       
   Water     6.1             1.44e+003    1000       
   Soil      74.4            2.88e+003    1000       
   Sediment  19.5            1.3e+004     0          
     Persistence Time: 3.51e+003 hr




                    

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