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Search term: MF = 'C_{26}H_{23}N_{5}O'

ChemSpider 2D Image | MFCD00713342 | C26H23N5O

MFCD00713342

  • Molecular FormulaC26H23N5O
  • Average mass421.494 Da
  • Monoisotopic mass421.190247 Da
  • ChemSpider ID4673222

More details:






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

Benzenamine, 4-(7,9-dihydro-7-phenyl-6H-[1]benzopyrano[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N,N-dimethyl- [ACD/Index Name]
MFCD00713342
N,N-dimethyl-4-(7-phenyl-7,12-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin-6-yl)aniline
N,N-Dimethyl-4-(7-phenyl-7,9-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin-6-yl)anilin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-(7-phenyl-7,9-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin-6-yl)aniline [ACD/IUPAC Name]
N,N-Diméthyl-4-(7-phényl-7,9-dihydro-6H-chroméno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin-6-yl)aniline [French] [ACD/IUPAC Name]
382621-63-8 [RN]
c26h23n5o

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

BAS 00888918 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 623.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.1±34.3 °C
Index of Refraction: 1.711
Molar Refractivity: 125.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 83.79
ACD/KOC (pH 5.5): 345.17
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1431.24
ACD/KOC (pH 7.4): 5895.85
Polar Surface Area: 52 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 320.2±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-014  (Modified Grain method)
    Subcooled liquid VP: 8.08E-012 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):  0.0966
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3548 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 :   2.86E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.808E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -14.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6016
   Biowin2 (Non-Linear Model)     :   0.2401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9768  (months      )
   Biowin4 (Primary Survey Model) :   3.0336  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7038
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1367
 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):  1.08E-009 Pa (8.08E-012 mm Hg)
  Log Koa (Koawin est  ): 20.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E+003 
       Octanol/air (Koa) model:  2.7E+007 
   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 = 368.6923 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.888 Min
   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    :  5.686E+006
      Log Koc:  6.755 

 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 = 3.238 (BCF = 1729)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.203E+013  hours   (1.751E+012 days)
    Half-Life from Model Lake : 4.585E+014  hours   (1.91E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       2.3e-005        0.215        1000       
   Water     5.73            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  22.2            1.3e+004     0          
     Persistence Time: 3.63e+003 hr




                    

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