ChemSpider 2D Image | 1-[(5Z)-4-Amino-5-imino-2-methylene-2,5-dihydro-3-furanyl]ethanone | C7H8N2O2

1-[(5Z)-4-Amino-5-imino-2-methylene-2,5-dihydro-3-furanyl]ethanone

  • Molecular FormulaC7H8N2O2
  • Average mass152.151 Da
  • Monoisotopic mass152.058578 Da
  • ChemSpider ID514888

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(5Z)-4-Amino-5-imino-2-methylen-2,5-dihydro-3-furanyl]ethanon [German] [ACD/IUPAC Name]
1-[(5Z)-4-Amino-5-imino-2-methylene-2,5-dihydro-3-furanyl]ethanone [ACD/IUPAC Name]
1-[(5Z)-4-Amino-5-imino-2-méthylène-2,5-dihydro-3-furanyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(5Z)-4-amino-2,5-dihydro-5-imino-2-methylene-3-furanyl]- [ACD/Index Name]
1-(4-Amino-5-imino-2-methylene-2,5-dihydro-3-furanyl)ethanone [ACD/IUPAC Name]
2-Imino-3-amino-4-acetyl-5-methylene-2,5-dihydrofuran

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

Density: 1.4±0.1 g/cm3
Boiling Point: 198.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 74.0±30.1 °C
Index of Refraction: 1.592
Molar Refractivity: 38.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.42
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.47
Polar Surface Area: 76 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 112.2±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00116  (Modified Grain method)
    Subcooled liquid VP: 0.00496 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):  2.083e+005
       log Kow used: -0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.862e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Esters (imidic)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8358
   Biowin2 (Non-Linear Model)     :   0.8183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8649  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4233
   Biowin6 (MITI Non-Linear Model):   0.2242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3949
 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):  0.661 Pa (0.00496 mm Hg)
  Log Koa (Koawin est  ): 8.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54E-006 
       Octanol/air (Koa) model:  0.000176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000164 
       Mackay model           :  0.000363 
       Octanol/air (Koa) model:  0.0139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.6220 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.935000 E-17 cm3/molecule-sec
      Half-Life =     0.105 Days (at 7E11 mol/cm3)
      Half-Life =      2.515 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000263 (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: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.012E+007  hours   (2.921E+006 days)
    Half-Life from Model Lake : 7.649E+008  hours   (3.187E+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       0.000242        0.84         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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