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Search term: MF = 'C_{12}H_{13}N_{3}O_{3}'
ChemSpider 2D Image | 5-(tert-Butyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole | C12H13N3O3

5-(tert-Butyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole

  • Molecular FormulaC12H13N3O3
  • Average mass247.250 Da
  • Monoisotopic mass247.095688 Da
  • ChemSpider ID7187154

More details:

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

1,2,4-Oxadiazole, 5-(1,1-dimethylethyl)-3-(4-nitrophenyl)- [ACD/Index Name]
1004398-32-6 [RN]
5-(1,1-Dimethylethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
5-(2-Methyl-2-propanyl)-3-(4-nitrophenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-(2-Methyl-2-propanyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-(2-Méthyl-2-propanyl)-3-(4-nitrophényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-(tert-Butyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
[1004398-32-6] [RN]
5-tert-Butyl 3-(4-nitrophenyl)-1,2,4-oxadiazole
5-tert-butyl-3-(4-nitrophenyl)-1,2,4-oxadiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC07781506 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 389.7±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.4±3.0 kJ/mol
    Flash Point: 189.5±28.4 °C
    Index of Refraction: 1.547
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 200.95
    ACD/KOC (pH 5.5): 1549.35
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 200.95
    ACD/KOC (pH 7.4): 1549.35
    Polar Surface Area: 85 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 202.5±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-006  (Modified Grain method)
    Subcooled liquid VP: 5.5E-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):  17.98
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.017 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.374E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -6.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1409
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2292  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1093
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3326
 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):  0.00733 Pa (5.5E-005 mm Hg)
  Log Koa (Koawin est  ): 9.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000409 
       Octanol/air (Koa) model:  0.00053 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0317 
       Octanol/air (Koa) model:  0.0407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9252 E-12 cm3/molecule-sec
      Half-Life =     2.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3023
      Log Koc:  3.480 

 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 = 1.774 (BCF = 59.48)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.004E+004  hours   (2085 days)
    Half-Life from Model Lake :  5.46E+005  hours   (2.275E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.125           52.1         1000       
   Water     12.8            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.469           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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