ChemSpider 2D Image | 2-((2-amino-4,6-di-1-piperidylpyrimidin-5-yl)methylene)malononitrile | C18H23N7

2-((2-amino-4,6-di-1-piperidylpyrimidin-5-yl)methylene)malononitrile

  • Molecular FormulaC18H23N7
  • Average mass337.422 Da
  • Monoisotopic mass337.201508 Da
  • ChemSpider ID21378200

More details:

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

{[2-Amino-4,6-di(1-piperidinyl)-5-pyrimidinyl]methylen}malononitril [German] [ACD/IUPAC Name]
{[2-Amino-4,6-di(1-piperidinyl)-5-pyrimidinyl]methylene}malononitrile [ACD/IUPAC Name]
{[2-Amino-4,6-di(1-pipéridinyl)-5-pyrimidinyl]méthylène}malononitrile [French] [ACD/IUPAC Name]
2-((2-amino-4,6-di-1-piperidylpyrimidin-5-yl)methylene)malononitrile
Propanedinitrile, 2-[(2-amino-4,6-di-1-piperidinyl-5-pyrimidinyl)methylene]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 646.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 345.0±34.3 °C
Index of Refraction: 1.643
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.61
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 15.16
ACD/KOC (pH 7.4): 226.03
Polar Surface Area: 106 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 71.8±3.0 dyne/cm
Molar Volume: 266.7±3.0 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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-011  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  9.376
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2558.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.482E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -12.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5566
   Biowin2 (Non-Linear Model)     :   0.7599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6442  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5461  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2723
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8651
 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):  3.49E-007 Pa (2.62E-009 mm Hg)
  Log Koa (Koawin est  ): 16.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59 
       Octanol/air (Koa) model:  2.88E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.4390 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   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    :  1.452E+004
      Log Koc:  4.162 

 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 = 1.672 (BCF = 46.98)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.285E+011  hours   (1.785E+010 days)
    Half-Life from Model Lake : 4.674E+012  hours   (1.948E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       2.65e-006       1.01         1000       
   Water     6.36            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.22            3.89e+004    0          
     Persistence Time: 6.72e+003 hr

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