ChemSpider 2D Image | 4-(5-Cyano-8-isopropyl-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-N-propyl-1-piperazinecarboxamide | C22H33N5O2

4-(5-Cyano-8-isopropyl-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-N-propyl-1-piperazinecarboxamide

  • Molecular FormulaC22H33N5O2
  • Average mass399.530 Da
  • Monoisotopic mass399.263428 Da
  • ChemSpider ID2888494

More details:

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

1-Piperazinecarboxamide, 4-[5-cyano-3,4-dihydro-3,3-dimethyl-8-(1-methylethyl)-1H-pyrano[3,4-c]pyridin-6-yl]-N-propyl- [ACD/Index Name]
4-(5-Cyan-8-isopropyl-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-N-propyl-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-(5-Cyano-8-isopropyl-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-N-propyl-1-piperazinecarboxamide [ACD/IUPAC Name]
4-(5-Cyano-8-isopropyl-3,3-diméthyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-N-propyl-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-(5-Cyano-8-isopropyl-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide
371199-45-0 [RN]
4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-N-propylpiperazine-1-carboxamide
4-[5-cyano-3,3-dimethyl-8-(propan-2-yl)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]-N-propylpiperazine-1-carboxamide

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

EU-0045650 [DBID]
MLS000114284 [DBID]
SMR000091696 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 629.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 334.4±31.5 °C
    Index of Refraction: 1.576
    Molar Refractivity: 112.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 188.51
    ACD/KOC (pH 5.5): 1477.55
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 189.63
    ACD/KOC (pH 7.4): 1486.38
    Polar Surface Area: 81 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 55.1±5.0 dyne/cm
    Molar Volume: 339.3±5.0 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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  0.8957
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1064.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.398E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -16.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0826
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3944  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5991  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3954
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2256
 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):  2.57E-007 Pa (1.93E-009 mm Hg)
  Log Koa (Koawin est  ): 20.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  3.22E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.2755 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4344
      Log Koc:  3.638 

 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 = 2.250 (BCF = 177.8)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.288E+014  hours   (3.87E+013 days)
    Half-Life from Model Lake : 1.013E+016  hours   (4.222E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       1.54e-009       2.98         1000       
   Water     4.24            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.15            3.89e+004    0          
     Persistence Time: 7.96e+003 hr

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