ChemSpider 2D Image | 2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-3-[2-(1H-indol-3-yl)ethyl]-6-oxo-3,4,5,6-tetrahydro-4-pyrimidinecarboxylic acid | C21H22N6O3

2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-3-[2-(1H-indol-3-yl)ethyl]-6-oxo-3,4,5,6-tetrahydro-4-pyrimidinecarboxylic acid

  • Molecular FormulaC21H22N6O3
  • Average mass406.438 Da
  • Monoisotopic mass406.175354 Da
  • ChemSpider ID2554084

More details:

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

2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-3-[2-(1H-indol-3-yl)ethyl]-6-oxo-3,4,5,6-tetrahydro-4-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-3-[2-(1H-indol-3-yl)ethyl]-6-oxo-3,4,5,6-tetrahydro-4-pyrimidinecarboxylic acid [ACD/IUPAC Name]
2-[(4,6-Dimethylpyrimidin-2-yl)amino]-3-[2-(1H-indol-3-yl)ethyl]-6-oxo-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid
4-Pyrimidinecarboxylic acid, 2-[(4,6-dimethyl-2-pyrimidinyl)amino]-3,4,5,6-tetrahydro-3-[2-(1H-indol-3-yl)ethyl]-6-oxo- [ACD/Index Name]
Acide 2-[(4,6-diméthyl-2-pyrimidinyl)amino]-3-[2-(1H-indol-3-yl)éthyl]-6-oxo-3,4,5,6-tétrahydro-4-pyrimidinecarboxylique [French] [ACD/IUPAC Name]
1009694-60-3 [RN]
2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(2-indol-3-ylethyl)-6-oxo-3,4,5-trihydropyrimidine-4-carboxylic acid
2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-[2-(1H-indol-3-yl)ethyl]-6-oxo-4,5-dihydropyrimidine-4-carboxylic acid
AC1MNLN8
AGN-PC-0K338A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000120581 [DBID]
SMR000097433 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 708.7±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.8±3.0 kJ/mol
    Flash Point: 382.4±35.7 °C
    Index of Refraction: 1.717
    Molar Refractivity: 110.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): -1.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 124 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 59.8±7.0 dyne/cm
    Molar Volume: 280.8±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) =  -0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-015  (Modified Grain method)
    Subcooled liquid VP: 3.1E-012 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):  155.3
       log Kow used: -0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1139.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.457E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.95  (KowWin est)
  Log Kaw used:  -19.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5570
   Biowin2 (Non-Linear Model)     :   0.0915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3154
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7474
 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):  4.13E-010 Pa (3.1E-012 mm Hg)
  Log Koa (Koawin est  ): 18.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E+003 
       Octanol/air (Koa) model:  1.24E+006 
   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 = 366.5525 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.010 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.955E+004
      Log Koc:  4.291 

 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: -0.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.17E+018  hours   (9.041E+016 days)
    Half-Life from Model Lake : 2.367E+019  hours   (9.863E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.48e-009       0.7          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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