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ChemSpider 2D Image | N-Benzyl-1-[3-(5-nitro-2-furyl)-1,2,4-oxadiazol-5-yl]methanamine | C14H12N4O4

N-Benzyl-1-[3-(5-nitro-2-furyl)-1,2,4-oxadiazol-5-yl]methanamine

  • Molecular FormulaC14H12N4O4
  • Average mass300.270 Da
  • Monoisotopic mass300.085846 Da
  • ChemSpider ID10567011

More details:






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

1,2,4-Oxadiazole-5-methanamine, 3-(5-nitro-2-furanyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1-[3-(5-nitro-2-furyl)-1,2,4-oxadiazol-5-yl]methanamin [German] [ACD/IUPAC Name]
N-Benzyl-1-[3-(5-nitro-2-furyl)-1,2,4-oxadiazol-5-yl]methanamine [ACD/IUPAC Name]
N-Benzyl-1-[3-(5-nitro-2-furyl)-1,2,4-oxadiazol-5-yl]méthanamine [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 476.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.9±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 5.78
ACD/KOC (pH 5.5): 98.75
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.08
ACD/KOC (pH 7.4): 206.28
Polar Surface Area: 110 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 220.9±3.0 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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-008  (Modified Grain method)
    Subcooled liquid VP: 8.67E-007 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):  2327
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2150.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.175E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -11.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5815
   Biowin2 (Non-Linear Model)     :   0.2984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3893
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3348
 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):  0.000116 Pa (8.67E-007 mm Hg)
  Log Koa (Koawin est  ): 12.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.026 
       Octanol/air (Koa) model:  1.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.484 
       Mackay model           :  0.675 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.0108 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.579 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.01E+004
      Log Koc:  4.479 

 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 = 0.507 (BCF = 3.214)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.095E+009  hours   (2.956E+008 days)
    Half-Life from Model Lake :  7.74E+010  hours   (3.225E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       3.64e-006       2.62         1000       
   Water     31.5            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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