ChemSpider 2D Image | 6-(3,4-Dimethoxyphenyl)-7-(3-pyridinyl)-7,11-dihydro-6H-chromeno[4,3-d]tetrazolo[1,5-a]pyrimidine | C24H20N6O3

6-(3,4-Dimethoxyphenyl)-7-(3-pyridinyl)-7,11-dihydro-6H-chromeno[4,3-d]tetrazolo[1,5-a]pyrimidine

  • Molecular FormulaC24H20N6O3
  • Average mass440.454 Da
  • Monoisotopic mass440.159698 Da
  • ChemSpider ID18460727

More details:

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

6-(3,4-Dimethoxyphenyl)-7-(3-pyridinyl)-7,11-dihydro-6H-chromeno[4,3-d]tetrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
6-(3,4-Dimethoxyphenyl)-7-(3-pyridinyl)-7,11-dihydro-6H-chromeno[4,3-d]tetrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
6-(3,4-Diméthoxyphényl)-7-(3-pyridinyl)-7,11-dihydro-6H-chroméno[4,3-d]tétrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
6H-[1]Benzopyrano[4,3-d]tetrazolo[1,5-a]pyrimidine, 6-(3,4-dimethoxyphenyl)-7,12-dihydro-7-(3-pyridinyl)- [ACD/Index Name]
6-(3,4-dimethoxyphenyl)-7-(pyridin-3-yl)-7,12-dihydro-6H-chromeno[4,3-d]tetrazolo[1,5-a]pyrimidine
9-(3,4-dimethoxyphenyl)-11-(pyridin-3-yl)-8-oxa-12,13,14,15,17-pentaazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene
923147-83-5 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 691.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 371.8±34.3 °C
Index of Refraction: 1.741
Molar Refractivity: 120.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 381.89
ACD/KOC (pH 5.5): 2424.26
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 398.03
ACD/KOC (pH 7.4): 2526.74
Polar Surface Area: 96 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 299.6±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-013  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  154.3
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5453
   Biowin2 (Non-Linear Model)     :   0.4885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7023  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1320
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5907
 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):  1.44E-008 Pa (1.08E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  208 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.5950 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.401 Hrs
   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    :  1.236E+007
      Log Koc:  7.092 

 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 = 1.414 (BCF = 25.97)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.013E+012  hours   (4.22E+010 days)
    Half-Life from Model Lake : 1.105E+013  hours   (4.604E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       4.2e-005        2.8          1000       
   Water     8.95            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  0.138           3.89e+004    0          
     Persistence Time: 5.65e+003 hr

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