ChemSpider 2D Image | 5-Amino-3-methyl-4-isoxazolecarbonitrile | C5H5N3O

5-Amino-3-methyl-4-isoxazolecarbonitrile

  • Molecular FormulaC5H5N3O
  • Average mass123.113 Da
  • Monoisotopic mass123.043259 Da
  • ChemSpider ID270174

More details:

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

35261-01-9 [RN]
4-Isoxazolecarbonitrile, 5-amino-3-methyl- [ACD/Index Name]
5-Amino-3-methyl-1,2-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-Amino-3-methyl-1,2-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-Amino-3-méthyl-1,2-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-Amino-3-methyl-4-isoxazolecarbonitrile
Isoxazole-4-carbonitrile, 5-amino-3-methyl-
[35261-01-9] [RN]
5 - Amino - 3 - methylisoxazole - 4 - carbonitrile
5-Amino-3-methylisoxazole-4-carbonitrile
More...

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

AG-826/25038002 [DBID]
CCRIS 4693 [DBID]
NSC202613 [DBID]
ZERO/001843 [DBID]
ZINC00168736 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 347.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 163.9±27.9 °C
Index of Refraction: 1.544
Molar Refractivity: 29.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.12
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.12
Polar Surface Area: 76 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 94.5±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00768  (Modified Grain method)
    Subcooled liquid VP: 0.0203 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):  5.947e+004
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7422e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.092E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -8.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8169
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3013
   Biowin6 (MITI Non-Linear Model):   0.1527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1865
 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):  2.71 Pa (0.0203 mm Hg)
  Log Koa (Koawin est  ): 7.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-006 
       Octanol/air (Koa) model:  2.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-005 
       Mackay model           :  8.87E-005 
       Octanol/air (Koa) model:  0.00195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2360 E-12 cm3/molecule-sec
      Half-Life =     1.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.31
      Log Koc:  1.386 

 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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.036E+006  hours   (1.265E+005 days)
    Half-Life from Model Lake : 3.312E+007  hours   (1.38E+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       0.00297         27.8         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

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