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Search term: MF = 'C_{22}H_{21}N_{5}O_{4}'
ChemSpider 2D Image | N-[2-(4-Butylphenyl)-6-methyl-2H-benzotriazol-5-yl]-5-nitro-2-furamide | C22H21N5O4

N-[2-(4-Butylphenyl)-6-methyl-2H-benzotriazol-5-yl]-5-nitro-2-furamide

  • Molecular FormulaC22H21N5O4
  • Average mass419.433 Da
  • Monoisotopic mass419.159363 Da
  • ChemSpider ID1674952

More details:

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

2-Furancarboxamide, N-[2-(4-butylphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-5-nitro- [ACD/Index Name]
N-[2-(4-Butylphenyl)-6-methyl-2H-benzotriazol-5-yl]-5-nitro-2-furamid [German] [ACD/IUPAC Name]
N-[2-(4-Butylphenyl)-6-methyl-2H-benzotriazol-5-yl]-5-nitro-2-furamide [ACD/IUPAC Name]
N-[2-(4-Butylphényl)-6-méthyl-2H-benzotriazol-5-yl]-5-nitro-2-furamide [French] [ACD/IUPAC Name]
5-Nitro-furan-2-carboxylic acid [2-(4-butyl-phenyl)-6-methyl-2H-benzotriazol-5-yl]-amide
838384-33-1 [RN]
JCQBHQUPDSDWBK-UHFFFAOYSA-N
N-[2-(4-butylphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-5-nitro-2-furamide
N-[2-(4-butylphenyl)-6-methyl-2H-benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-5-nitrofuran-2-carboxamide

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

ZINC02886470 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.674
    Molar Refractivity: 114.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.33
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3150.89
    ACD/KOC (pH 5.5): 11111.29
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3143.78
    ACD/KOC (pH 7.4): 11086.21
    Polar Surface Area: 119 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 304.7±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-014  (Modified Grain method)
    Subcooled liquid VP: 8.54E-012 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):  0.1154
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.982E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -16.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6707
   Biowin2 (Non-Linear Model)     :   0.5580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1971  (months      )
   Biowin4 (Primary Survey Model) :   3.4716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4459
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5482
 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):  1.14E-009 Pa (8.54E-012 mm Hg)
  Log Koa (Koawin est  ): 20.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E+003 
       Octanol/air (Koa) model:  1.68E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6318 E-12 cm3/molecule-sec
      Half-Life =     0.731 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.438E+006
      Log Koc:  6.735 

 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 = 2.828 (BCF = 673.2)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.817E+014  hours   (3.674E+013 days)
    Half-Life from Model Lake : 9.618E+015  hours   (4.008E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       1.2e-006        17.5         1000       
   Water     7.49            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.9             1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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