ChemSpider 2D Image | Amisometradine | C9H13N3O2

Amisometradine

  • Molecular FormulaC9H13N3O2
  • Average mass195.218 Da
  • Monoisotopic mass195.100784 Da
  • ChemSpider ID10600

More details:

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

1-Methallyl-3-methyl-6-aminotetrahydro-2,4-pyrimidinedione
2,4(1H,3H)-Pyrimidinedione, 6-amino-3-methyl-1-(2-methyl-2-propen-1-yl)- [ACD/Index Name]
208-980-3 [EINECS]
30973N61ZF
550-28-7 [RN]
6-Amino-1-methallyl-3-methylpyrimidine-2,4-dione
6-Amino-3-methyl-1-(2-methyl-2-propen-1-yl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-Amino-3-methyl-1-(2-methyl-2-propen-1-yl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-Amino-3-méthyl-1-(2-méthyl-2-propén-1-yl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-Amino-3-methyl-1-(2-methylprop-2-en-1-yl)pyrimidine-2,4(1H,3H)-dione
More...

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

650 [DBID]
BRN 0182347 [DBID]
NSC 70479 [DBID]
NSC70479 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2021 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 550287; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 292.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 130.5±30.1 °C
Index of Refraction: 1.538
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 34.41
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 44.33
Polar Surface Area: 67 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 165.9±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-007  (Modified Grain method)
    MP  (exp database):  175 deg C
    Subcooled liquid VP: 1.85E-005 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):  1743
       log Kow used: 0.13 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+004 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12853 mg/L
    Wat Sol (Exper. database match) =  20000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.590E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -8.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8084
   Biowin2 (Non-Linear Model)     :   0.7935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7922  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2334
   Biowin6 (MITI Non-Linear Model):   0.0552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6596
 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):  0.00247 Pa (1.85E-005 mm Hg)
  Log Koa (Koawin est  ): 8.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.000138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0421 
       Mackay model           :  0.0887 
       Octanol/air (Koa) model:  0.0109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.8724 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.428 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.94
      Log Koc:  1.740 

 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: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.398E+007  hours   (5.827E+005 days)
    Half-Life from Model Lake : 1.525E+008  hours   (6.356E+006 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       0.00148         2.5          1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

Click to predict properties on the Chemicalize site


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