ChemSpider 2D Image | 3-Allyl-6-amino-2-oxo-3,4-dihydro-2H-1,3,4-oxadiazine-5-carbonitrile | C7H8N4O2


  • Molecular FormulaC7H8N4O2
  • Average mass180.164 Da
  • Monoisotopic mass180.064728 Da
  • ChemSpider ID4457998

More details:

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

2H-1,3,4-Oxadiazine-5-carbonitrile, 6-amino-3,4-dihydro-2-oxo-3-(2-propen-1-yl)- [ACD/Index Name]
3-Allyl-6-amino-2-oxo-3,4-dihydro-2H-1,3,4-oxadiazin-5-carbonitril [German] [ACD/IUPAC Name]
3-Allyl-6-amino-2-oxo-3,4-dihydro-2H-1,3,4-oxadiazine-5-carbonitrile [ACD/IUPAC Name]
3-Allyl-6-amino-2-oxo-3,4-dihydro-2H-1,3,4-oxadiazine-5-carbonitrile [French] [ACD/IUPAC Name]
2H-1,3,4-Oxadiazine-5-carbonitrile, 6-amino-3,4-dihydro-2-oxo-3-(2-propenyl)-

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

A3830/0162674 [DBID]
ZINC04722354 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 307.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 139.8±30.7 °C
Index of Refraction: 1.604
Molar Refractivity: 44.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.37
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.52
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.52
Polar Surface Area: 91 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 129.7±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) =  -1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-006  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  4.357e+005
       log Kow used: -1.72 (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
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.345E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.72  (KowWin est)
  Log Kaw used:  -11.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1226
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7431  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0239
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8188
 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):  0.00321 Pa (2.41E-005 mm Hg)
  Log Koa (Koawin est  ): 10.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000934 
       Octanol/air (Koa) model:  0.00248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0326 
       Mackay model           :  0.0695 
       Octanol/air (Koa) model:  0.165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.3410 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.026 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.208750 E-17 cm3/molecule-sec
      Half-Life =     0.948 Days (at 7E11 mol/cm3)
      Half-Life =     22.754 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0511 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62
      Log Koc:  1.792 

 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: -1.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+010  hours   (7.088E+008 days)
    Half-Life from Model Lake : 1.856E+011  hours   (7.732E+009 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       6.74e-007       3.44         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr


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