ChemSpider 2D Image | 2-[(2-Furylmethyl)amino]-6-methyl-5-pentylpyrimidin-4-ol | C15H21N3O2

2-[(2-Furylmethyl)amino]-6-methyl-5-pentylpyrimidin-4-ol

  • Molecular FormulaC15H21N3O2
  • Average mass275.346 Da
  • Monoisotopic mass275.163391 Da
  • ChemSpider ID1533085

More details:

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

2-[(2-Furylmethyl)amino]-6-methyl-5-pentyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(2-Furylmethyl)amino]-6-methyl-5-pentyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[(2-Furylméthyl)amino]-6-méthyl-5-pentyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-[(2-Furylmethyl)amino]-6-methyl-5-pentylpyrimidin-4(3H)-one
2-[(2-Furylmethyl)amino]-6-methyl-5-pentylpyrimidin-4-ol
2-{[(furan-2-yl)methyl]amino}-6-methyl-5-pentyl-3,4-dihydropyrimidin-4-one
4(1H)-Pyrimidinone, 2-[(2-furanylmethyl)amino]-6-methyl-5-pentyl- [ACD/Index Name]
4-pyrimidinol, 2-[(2-furanylmethyl)amino]-6-methyl-5-pentyl-
669717-49-1 [RN]
151733-97-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02434736 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 400.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 195.9±29.3 °C
Index of Refraction: 1.580
Molar Refractivity: 77.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.46
ACD/KOC (pH 5.5): 947.80
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 101.95
ACD/KOC (pH 7.4): 952.35
Polar Surface Area: 67 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 41.8±7.0 dyne/cm
Molar Volume: 233.3±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-010  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  70.73
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6047.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.105E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -11.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7249
   Biowin2 (Non-Linear Model)     :   0.7196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8890  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0604
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1695
 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):  5.05E-006 Pa (3.79E-008 mm Hg)
  Log Koa (Koawin est  ): 14.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  45.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.8496 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.188 Min
   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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.931E+005
      Log Koc:  5.286 

 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 = 1.447 (BCF = 28.02)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.182E+010  hours   (4.925E+008 days)
    Half-Life from Model Lake : 1.289E+011  hours   (5.372E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       4.88e-005       0.771        1000       
   Water     17.4            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.199           3.24e+003    0          
     Persistence Time: 767 hr

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