ChemSpider 2D Image | 2-amino-1-methyl-5-propylideneimidazol-4-one | C7H11N3O

2-amino-1-methyl-5-propylideneimidazol-4-one

  • Molecular FormulaC7H11N3O
  • Average mass153.182 Da
  • Monoisotopic mass153.090210 Da
  • ChemSpider ID4944323
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z)-2-Amino-1-methyl-5-propyliden-1,5-dihydro-4H-imidazol-4-on [German] [ACD/IUPAC Name]
(5Z)-2-Amino-1-methyl-5-propylidene-1,5-dihydro-4H-imidazol-4-one [ACD/IUPAC Name]
(5Z)-2-Amino-1-méthyl-5-propylidène-1,5-dihydro-4H-imidazol-4-one [French] [ACD/IUPAC Name]
2-amino-1-methyl-5-propylideneimidazol-4-one
4H-Imidazol-4-one, 2-amino-1,5-dihydro-1-methyl-5-propylidene-, (5Z)- [ACD/Index Name]
119290-23-2 [RN]
2-Amino-1,5-dihydro-1-methyl-5-propylidene-4H-imidazol-4-one
4H-Imidazol-4-one, 2-amino-1,5-dihydro-1-methyl-5-propylidene- [ACD/Index Name]
AMPI

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

Density: 1.2±0.1 g/cm3
Boiling Point: 251.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 105.7±22.6 °C
Index of Refraction: 1.584
Molar Refractivity: 41.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.48
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.50
Polar Surface Area: 59 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 124.4±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00025  (Modified Grain method)
    Subcooled liquid VP: 0.0015 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):  5.094e+004
       log Kow used: 0.19 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.892E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -9.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6746
   Biowin2 (Non-Linear Model)     :   0.6971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3128
   Biowin6 (MITI Non-Linear Model):   0.1979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6294
 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):  0.2 Pa (0.0015 mm Hg)
  Log Koa (Koawin est  ): 9.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  0.00167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000542 
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.6151 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.193 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00087 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  745.5
      Log Koc:  2.872 

 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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+008  hours   (5.44E+006 days)
    Half-Life from Model Lake : 1.424E+009  hours   (5.935E+007 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       0.00013         2.17         1000       
   Water     38.2            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr




                    

Click to predict properties on the Chemicalize site






Advertisement