PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Saturday 15th June 2019 at 8:30 am through to Sunday 16th June 2019 at 11:30 pm (BST).

During this time our website may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | pelrinone | C12H11N5O

pelrinone

  • Molecular FormulaC12H11N5O
  • Average mass241.249 Da
  • Monoisotopic mass241.096359 Da
  • ChemSpider ID50495

More details:






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

1,4-Dihydro-2-methyl-4-oxo-6-((3-pyridinylmethyl)amino)-5-pyrimidinecarbonitrile
2-Methyl-4-oxo-6-[(3-pyridinylmethyl)amino]-1,4-dihydro-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
2-Methyl-4-oxo-6-[(3-pyridinylmethyl)amino]-1,4-dihydro-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
2-Méthyl-4-oxo-6-[(3-pyridinylméthyl)amino]-1,4-dihydro-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
5-Pyrimidinecarbonitrile, 1,4-dihydro-2-methyl-4-oxo-6-[(3-pyridinylmethyl)amino]- [ACD/Index Name]
94386-65-9 [RN]
pelrinona [Spanish] [INN]
pelrinone [French] [INN]
pelrinonum [Latin] [INN]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 489.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 249.7±31.5 °C
Index of Refraction: 1.670
Molar Refractivity: 67.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.59
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.21
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.75
Polar Surface Area: 90 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 180.8±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-011  (Modified Grain method)
    Subcooled liquid VP: 8.43E-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):  3.695e+005
       log Kow used: -0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.653E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -14.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9390
   Biowin2 (Non-Linear Model)     :   0.9758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0434
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1858
 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):  1.12E-006 Pa (8.43E-009 mm Hg)
  Log Koa (Koawin est  ): 14.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67 
       Octanol/air (Koa) model:  161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.9905 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.076E+004
      Log Koc:  4.032 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.295E+013  hours   (1.373E+012 days)
    Half-Life from Model Lake : 3.594E+014  hours   (1.498E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.96e-008       1.86         1000       
   Water     46              900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr




                    

Click to predict properties on the Chemicalize site






Advertisement