ChemSpider 2D Image | 2-{[2-(1H-Indol-3-yl)ethyl]amino}-4',6'-dimethyl-6-oxo-5,6-dihydro-4H-1,2'-bipyrimidine-4-carboxylic acid | C21H22N6O3

2-{[2-(1H-Indol-3-yl)ethyl]amino}-4',6'-dimethyl-6-oxo-5,6-dihydro-4H-1,2'-bipyrimidine-4-carboxylic acid

  • Molecular FormulaC21H22N6O3
  • Average mass406.438 Da
  • Monoisotopic mass406.175354 Da
  • ChemSpider ID578750

More details:

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

[1(4H),2'-Bipyrimidine]-4-carboxylic acid, 5,6-dihydro-2-[[2-(1H-indol-3-yl)ethyl]amino]-4',6'-dimethyl-6-oxo- [ACD/Index Name]
2-{[2-(1H-Indol-3-yl)ethyl]amino}-4',6'-dimethyl-6-oxo-5,6-dihydro-4H-1,2'-bipyrimidin-4-carbonsäure [German] [ACD/IUPAC Name]
2-{[2-(1H-Indol-3-yl)ethyl]amino}-4',6'-dimethyl-6-oxo-5,6-dihydro-4H-1,2'-bipyrimidine-4-carboxylic acid [ACD/IUPAC Name]
Acide 2-{[2-(1H-indol-3-yl)éthyl]amino}-4',6'-diméthyl-6-oxo-5,6-dihydro-4H-1,2'-bipyrimidine-4-carboxylique [French] [ACD/IUPAC Name]
1-(4,6-dimethylpyrimidin-2-yl)-2-[(2-indol-3-ylethyl)amino]-6-oxo-1,4,5-trihydropyrimidine-4-carboxylic acid
1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethylamino]-6-oxo-4,5-dihydropyrimidine-4-carboxylic acid
2-((2-(1H-indol-3-yl)ethyl)imino)-1-(4,6-dimethylpyrimidin-2-yl)-6-oxohexahydropyrimidine-4-carboxylic acid
2-[2-(1H-Indol-3-yl)-ethylamino]-4',6'-dimethyl-6-oxo-5,6-dihydro-4H-[1,2']bipyrimidinyl-4-carboxylic acid
956777-54-1 [RN]

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

A3735/0158313 [DBID]
ChemDiv3_014817 [DBID]
MLS000080620 [DBID]
SMR000037517 [DBID]

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

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: 0.32
ACD/LogD (pH 5.5): -1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.32
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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-015  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  7.96
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5977.6 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 :   5.08E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.935E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -18.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0009
   Biowin2 (Non-Linear Model)     :   0.9091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0311
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0375
 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):  3.01E-010 Pa (2.26E-012 mm Hg)
  Log Koa (Koawin est  ): 21.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E+003 
       Octanol/air (Koa) model:  1.13E+009 
   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 = 292.1427 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.361 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    :  4102
      Log Koc:  3.613 

 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: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.324E+017  hours   (9.681E+015 days)
    Half-Life from Model Lake : 2.535E+018  hours   (1.056E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       3.19e-008       0.879        1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.281           8.1e+003     0          
     Persistence Time: 1.78e+003 hr


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