ChemSpider 2D Image | 5-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-6-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione | C21H22N6O5

5-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-6-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione

  • Molecular FormulaC21H22N6O5
  • Average mass438.437 Da
  • Monoisotopic mass438.165161 Da
  • ChemSpider ID4464451

More details:

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

1H-Pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione, 5-(6-amino-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-5-pyrimidinyl)-6-(4-methoxyphenyl)-1,3-dimethyl- [ACD/Index Name]
5-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-6-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrrolo[2,3-d]pyrimidin-2,4(3H,7H)-dion [German] [ACD/IUPAC Name]
5-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-6-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione [ACD/IUPAC Name]
5-(6-Amino-1,3-diméthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-6-(4-méthoxyphényl)-1,3-diméthyl-1H-pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione [French] [ACD/IUPAC Name]
5-(6-amino-1,3-dimethyl-2,4-dioxo(1,3-dihydropyrimidin-5-yl))-6-(4-methoxyphenyl)-1,3-dimethyl-1,3-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
5-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-6-(4-methoxy-phenyl)-1,3-dimethyl-1,7-dihydro-pyrrolo[2,3-d]pyrimidine-2,4-dione
5-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-6-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione

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

A4036/0172051 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 698.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 376.5±34.3 °C
Index of Refraction: 1.643
Molar Refractivity: 112.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.09
ACD/KOC (pH 5.5): 58.93
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.10
ACD/KOC (pH 7.4): 59.19
Polar Surface Area: 132 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 312.1±3.0 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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  767.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-019  (Modified Grain method)
    Subcooled liquid VP: 2.49E-015 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):  375.9
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -24.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8246
   Biowin2 (Non-Linear Model)     :   0.5352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1966  (months      )
   Biowin4 (Primary Survey Model) :   3.3356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3288
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4118
 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):  3.32E-013 Pa (2.49E-015 mm Hg)
  Log Koa (Koawin est  ): 25.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E+006 
       Octanol/air (Koa) model:  1.35E+013 
   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 = 240.9200 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  359.5
      Log Koc:  2.556 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.474E+023  hours   (1.864E+022 days)
    Half-Life from Model Lake : 4.881E+024  hours   (2.034E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.13e-011       0.985        1000       
   Water     45.4            1.44e+003    1000       
   Soil      54.5            2.88e+003    1000       
   Sediment  0.0937          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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