ChemSpider 2D Image | 3-{4-[(4-Amino-2-oxido-1,2,5-oxadiazol-3-yl)carbonyl]-1-piperazinyl}propanenitrile | C10H14N6O3

3-{4-[(4-Amino-2-oxido-1,2,5-oxadiazol-3-yl)carbonyl]-1-piperazinyl}propanenitrile

  • Molecular FormulaC10H14N6O3
  • Average mass266.257 Da
  • Monoisotopic mass266.112732 Da
  • ChemSpider ID4098513

More details:

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

1-Piperazinepropanenitrile, 4-[(4-amino-2-oxido-1,2,5-oxadiazol-3-yl)carbonyl]- [ACD/Index Name]
3-{4-[(4-Amino-2-oxido-1,2,5-oxadiazol-3-yl)carbonyl]-1-piperazinyl}propanenitrile [ACD/IUPAC Name]
3-{4-[(4-Amino-2-oxido-1,2,5-oxadiazol-3-yl)carbonyl]-1-piperazinyl}propannitril [German] [ACD/IUPAC Name]
3-{4-[(4-Amino-2-oxydo-1,2,5-oxadiazol-3-yl)carbonyl]-1-pipérazinyl}propanenitrile [French] [ACD/IUPAC Name]
3-[4-(4-Amino-2-oxy-furazan-3-carbonyl)-piperazin-1-yl]-propionitrile
3-{4-[(4-amino-2-hydroxy-1,2,5-oxadiazol-3-yl)carbonyl]piperazinyl}propanenitrile
3-{4-[(4-amino-2-oxido-1,2,5-oxadiazol-3-yl)carbonyl]piperazin-1-yl}propanenitrile

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

A3474/0147316 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 568.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.3±32.9 °C
Index of Refraction: 1.704
Molar Refractivity: 65.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.46
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.88
Polar Surface Area: 125 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 76.4±7.0 dyne/cm
Molar Volume: 168.4±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) =  -1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-010  (Modified Grain method)
    Subcooled liquid VP: 2.39E-008 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):  1.435e+004
       log Kow used: -1.70 (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
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.724E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6984
   Biowin2 (Non-Linear Model)     :   0.9183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0822  (months      )
   Biowin4 (Primary Survey Model) :   3.2060  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0505
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5125
 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):  3.19E-006 Pa (2.39E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1890 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.59
      Log Koc:  1.193 

 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: -1.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.097E+011  hours   (4.571E+009 days)
    Half-Life from Model Lake : 1.197E+012  hours   (4.987E+010 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       5.05e-006       5.02         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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