Found 192 results

Search term: MF = 'C_{21}H_{25}N_{4}O_{3}'
ChemSpider 2D Image | 5-Cyano-6-[4-(2-furoyl)-1-piperazinyl]-3,3,8-trimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-7-ium | C21H25N4O3

5-Cyano-6-[4-(2-furoyl)-1-piperazinyl]-3,3,8-trimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-7-ium

  • Molecular FormulaC21H25N4O3
  • Average mass381.448 Da
  • Monoisotopic mass381.192108 Da
  • ChemSpider ID5342215

  • Charge - Charge

More details:

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

1H-Pyrano[3,4-c]pyridinium, 5-cyano-6-[4-(2-furanylcarbonyl)-1-piperazinyl]-3,4-dihydro-3,3,8-trimethyl- [ACD/Index Name]
5-Cyan-6-[4-(2-furoyl)-1-piperazinyl]-3,3,8-trimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-7-ium [German] [ACD/IUPAC Name]
5-Cyano-6-[4-(2-furoyl)-1-piperazinyl]-3,3,8-trimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-7-ium [ACD/IUPAC Name]
5-Cyano-6-[4-(2-furoyl)-1-pipérazinyl]-3,3,8-triméthyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-7-ium [French] [ACD/IUPAC Name]

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

ZINC00903738 [DBID]

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

Density:
Boiling Point: 614.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.3±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.21
ACD/KOC (pH 5.5): 339.88
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.40
ACD/KOC (pH 7.4): 342.55
Polar Surface Area: 84 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-011  (Modified Grain method)
    Subcooled liquid VP: 9.18E-009 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):  28.86
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5521.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.266E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -16.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3018
   Biowin2 (Non-Linear Model)     :   0.0513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3824  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2362
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1834
 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):  1.22E-006 Pa (9.18E-009 mm Hg)
  Log Koa (Koawin est  ): 18.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45 
       Octanol/air (Koa) model:  8.49E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.5701 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1924
      Log Koc:  3.284 

 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 = 0.996 (BCF = 9.914)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+015  hours   (4.248E+013 days)
    Half-Life from Model Lake : 1.112E+016  hours   (4.635E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       6.01e-010       1.95         1000       
   Water     18.2            4.32e+003    1000       
   Soil      81.7            8.64e+003    1000       
   Sediment  0.0974          3.89e+004    0          
     Persistence Time: 3.61e+003 hr

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