ChemSpider 2D Image | 2-[(2-sec-Butoxyphenyl)amino]-6-oxo-1,6-dihydro-5-pyrimidinecarboxylic acid | C15H17N3O4

2-[(2-sec-Butoxyphenyl)amino]-6-oxo-1,6-dihydro-5-pyrimidinecarboxylic acid

  • Molecular FormulaC15H17N3O4
  • Average mass303.313 Da
  • Monoisotopic mass303.121918 Da
  • ChemSpider ID112873

More details:

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

2-[(2-sec-Butoxyphenyl)amino]-6-oxo-1,6-dihydro-5-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
2-[(2-sec-Butoxyphenyl)amino]-6-oxo-1,6-dihydro-5-pyrimidinecarboxylic acid [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,6-dihydro-2-[[2-(1-methylpropoxy)phenyl]amino]-6-oxo- [ACD/Index Name]
Acide 2-[(2-sec-butoxyphényl)amino]-6-oxo-1,6-dihydro-5-pyrimidinecarboxylique [French] [ACD/IUPAC Name]
2-{[2-(BUTAN-2-YLOXY)PHENYL]AMINO}-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBOXYLIC ACID
5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-((2-(2-methylpropoxy)phenyl)amino)-4-oxo-
6284-08-8 [RN]
98772-05-5 [RN]
MAR-99

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

BRN 5609020 [DBID]
MAR 99 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.613
Molar Refractivity: 79.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): -1.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 227.8±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-013  (Modified Grain method)
    Subcooled liquid VP: 1.4E-010 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):  81.77
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4460.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.157E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -18.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7841
   Biowin2 (Non-Linear Model)     :   0.9151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9699  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1937
   Biowin6 (MITI Non-Linear Model):   0.0378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3991
 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):  1.87E-008 Pa (1.4E-010 mm Hg)
  Log Koa (Koawin est  ): 20.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  161 
       Octanol/air (Koa) model:  9.33E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3458 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.964 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.37
      Log Koc:  1.979 

 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: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.677E+016  hours   (1.949E+015 days)
    Half-Life from Model Lake : 5.103E+017  hours   (2.126E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       1.97e-009       3.83         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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