ChemSpider 2D Image | 3-(Cyclohexylamino)-7-methyl-1-[(tetrahydro-2-furanylmethyl)amino]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile | C21H31N5O

3-(Cyclohexylamino)-7-methyl-1-[(tetrahydro-2-furanylmethyl)amino]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

  • Molecular FormulaC21H31N5O
  • Average mass369.504 Da
  • Monoisotopic mass369.252869 Da
  • ChemSpider ID4073951

More details:

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

2,7-Naphthyridine-4-carbonitrile, 3-(cyclohexylamino)-5,6,7,8-tetrahydro-7-methyl-1-[[(tetrahydro-2-furanyl)methyl]amino]- [ACD/Index Name]
3-(Cyclohexylamino)-7-methyl-1-[(tetrahydro-2-furanylmethyl)amino]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-carbonitril [German] [ACD/IUPAC Name]
3-(Cyclohexylamino)-7-methyl-1-[(tetrahydro-2-furanylmethyl)amino]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile [ACD/IUPAC Name]
3-(Cyclohexylamino)-7-méthyl-1-[(tétrahydro-2-furanylméthyl)amino]-5,6,7,8-tétrahydro-2,7-naphtyridine-4-carbonitrile [French] [ACD/IUPAC Name]
3-(cyclohexylamino)-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
3-(cyclohexylamino)-7-methyl-1-[(tetrahydrofuran-2-ylmethyl)amino]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
3-Cyclohexylamino-7-methyl-1-[(tetrahydro-furan-2-ylmethyl)-amino]-5,6,7,8-tetrahydro-[2,7]naphthyridine-4-carbonitrile
896849-49-3 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 571.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.7±30.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 105.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 41.38
    ACD/KOC (pH 5.5): 217.45
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 631.80
    ACD/KOC (pH 7.4): 3319.73
    Polar Surface Area: 73 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 58.2±5.0 dyne/cm
    Molar Volume: 308.9±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-010  (Modified Grain method)
    Subcooled liquid VP: 2.73E-008 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):  17.56
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14304 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.614E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -17.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2414
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4778  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6476  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6069
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5945
 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):  3.64E-006 Pa (2.73E-008 mm Hg)
  Log Koa (Koawin est  ): 21.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.824 
       Octanol/air (Koa) model:  1.02E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.9128 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3817
      Log Koc:  3.582 

 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 = 2.160 (BCF = 144.5)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.727E+016  hours   (1.553E+015 days)
    Half-Life from Model Lake : 4.065E+017  hours   (1.694E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       2.45e-012       1.04         1000       
   Water     4.41            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.861           3.89e+004    0          
     Persistence Time: 7.84e+003 hr

    Click to predict properties on the Chemicalize site


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