ChemSpider 2D Image | N-(6-Amino-1-isobutyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)formamide | C10H16N4O3

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

  • Molecular FormulaC10H16N4O3
  • Average mass240.259 Da
  • Monoisotopic mass240.122238 Da
  • ChemSpider ID3329750

More details:






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

Formamide, N-[6-amino-1,2,3,4-tetrahydro-3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-pyrimidinyl]- [ACD/Index Name]
N-(6-Amino-1-isobutyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)formamid [German] [ACD/IUPAC Name]
N-(6-Amino-1-isobutyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)formamide [ACD/IUPAC Name]
N-(6-Amino-1-isobutyl-3-méthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)formamide [French] [ACD/IUPAC Name]
130332-59-1 [RN]
4-Amino-5-formylamino-3-isobutyl-1-methylpyrimidine-2,6-dione
Formamide,N-[6-amino-1,2,3,4-tetrahydro-3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-pyrimidinyl]-
N-(6-Amino-1-isobutyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamide
N-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]formamide
N-[6-Amino-1,2,3,4-tetrahydro-3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-pyrimidinyl]- formamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 374.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 180.5±30.7 °C
Index of Refraction: 1.578
Molar Refractivity: 61.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.34
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.35
Polar Surface Area: 96 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 184.9±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) =  0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-010  (Modified Grain method)
    Subcooled liquid VP: 4.74E-008 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):  1202
       log Kow used: 0.04 (estimated)
       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 :   1.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.423E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -13.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9971
   Biowin2 (Non-Linear Model)     :   0.9676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1572
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0669
 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):  6.32E-006 Pa (4.74E-008 mm Hg)
  Log Koa (Koawin est  ): 13.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  5.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8045 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.865 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): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.66
      Log Koc:  1.195 

 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: 0.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.146E+011  hours   (2.977E+010 days)
    Half-Life from Model Lake : 7.795E+012  hours   (3.248E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.7e-007        5.53         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr




                    

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