ChemSpider 2D Image | N-(6-Amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-methylformamide | C7H10N4O3

N-(6-Amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-methylformamide

  • Molecular FormulaC7H10N4O3
  • Average mass198.179 Da
  • Monoisotopic mass198.075287 Da
  • ChemSpider ID3329751

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

Formamide, N-(4-amino-1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-5-pyrimidinyl)-N-methyl- [ACD/Index Name]
N-(6-Amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-methylformamid [German] [ACD/IUPAC Name]
N-(6-Amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-methylformamide [ACD/IUPAC Name]
N-(6-Amino-3-méthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-N-méthylformamide [French] [ACD/IUPAC Name]
N-(6-Amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylformamide
55782-76-8 [RN]
6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl(methyl)formamide
6-AMINO-5-(N-FORMYL-N-METHYL)-3-METHYLURACIL
MFCD02091067 [MDL number]
N-(4-Amino-1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-5-pyrimidinyl)-N-methyl-formamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AB-323/25048036 [DBID]
ZINC02576758 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.620
    Molar Refractivity: 47.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -2.00
    ACD/LogD (pH 5.5): -1.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.08
    ACD/LogD (pH 7.4): -1.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.52
    Polar Surface Area: 96 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 69.7±5.0 dyne/cm
    Molar Volume: 135.2±5.0 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) =  -1.36
    Log Kow (Exper. database match) =  -2.03
       Exper. Ref:  Gaspari,F & Bonati,M (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-009  (Modified Grain method)
    Subcooled liquid VP: 3.71E-007 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):  1.186e+005
       log Kow used: -2.03 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   5.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.03  (exp database)
  Log Kaw used:  -13.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0172
   Biowin2 (Non-Linear Model)     :   0.9819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7314  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8105  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2833
   Biowin6 (MITI Non-Linear Model):   0.0721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2864
 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):  4.95E-005 Pa (3.71E-007 mm Hg)
  Log Koa (Koawin est  ): 11.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0606 
       Octanol/air (Koa) model:  0.104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.687 
       Mackay model           :  0.829 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1384 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.666 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): 0.758 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.03 (expkow database)

 Volatilization from Water:
    Henry LC:  5.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.524E+012  hours   (6.348E+010 days)
    Half-Life from Model Lake : 1.662E+013  hours   (6.925E+011 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       3.08e-008       5.16         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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