ChemSpider 2D Image | 5-isopentyl-6-methyl-2-(1-pyrrolidinyl)-4-pyrimidinol | C14H23N3O

5-isopentyl-6-methyl-2-(1-pyrrolidinyl)-4-pyrimidinol

  • Molecular FormulaC14H23N3O
  • Average mass249.352 Da
  • Monoisotopic mass249.184113 Da
  • ChemSpider ID614670

More details:

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

4(1H)-Pyrimidinone, 6-methyl-5-(3-methylbutyl)-2-(1-pyrrolidinyl)- [ACD/Index Name]
5-isopentyl-6-methyl-2-(1-pyrrolidinyl)-4-pyrimidinol
6-Methyl-5-(3-methylbutyl)-2-(1-pyrrolidinyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Methyl-5-(3-methylbutyl)-2-(1-pyrrolidinyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-Méthyl-5-(3-méthylbutyl)-2-(1-pyrrolidinyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-methyl-5-(3-methylbutyl)-2-(1-pyrrolidinyl)-4(3H)-pyrimidinone
6-methyl-5-(3-methylbutyl)-2-(pyrrolidin-1-yl)-3,4-dihydropyrimidin-4-one
6-METHYL-5-(3-METHYLBUTYL)-2-(PYRROLIDIN-1-YL)-3H-PYRIMIDIN-4-ONE
6-METHYL-5-(3-METHYLBUTYL)-2-(PYRROLIDIN-1-YL)PYRIMIDIN-4-OL

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

Maybridge2_000557 [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: 354.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 168.2±23.2 °C
Index of Refraction: 1.585
Molar Refractivity: 72.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 40.55
ACD/KOC (pH 5.5): 476.87
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.37
ACD/KOC (pH 7.4): 533.64
Polar Surface Area: 45 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 39.8±7.0 dyne/cm
Molar Volume: 215.9±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-009  (Modified Grain method)
    Subcooled liquid VP: 3.18E-007 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):  1680
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -10.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6288
   Biowin2 (Non-Linear Model)     :   0.3700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0986
   Biowin6 (MITI Non-Linear Model):   0.0517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0034
 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):  4.24E-005 Pa (3.18E-007 mm Hg)
  Log Koa (Koawin est  ): 11.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0708 
       Octanol/air (Koa) model:  0.0773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.719 
       Mackay model           :  0.85 
       Octanol/air (Koa) model:  0.861 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.0029 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.784 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.649E+004
      Log Koc:  4.562 

 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 = 0.339 (BCF = 2.182)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.313E+008  hours   (2.214E+007 days)
    Half-Life from Model Lake : 5.797E+009  hours   (2.415E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       9.55e-005       1.06         1000       
   Water     35.7            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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