ChemSpider 2D Image | (2E)-N-[2-(4-Ethylphenyl)-2H-benzotriazol-5-yl]-3-(2-furyl)acrylamide | C21H18N4O2

(2E)-N-[2-(4-Ethylphenyl)-2H-benzotriazol-5-yl]-3-(2-furyl)acrylamide

  • Molecular FormulaC21H18N4O2
  • Average mass358.393 Da
  • Monoisotopic mass358.142975 Da
  • ChemSpider ID1114480
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-[2-(4-Ethylphenyl)-2H-benzotriazol-5-yl]-3-(2-furyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-[2-(4-Ethylphenyl)-2H-benzotriazol-5-yl]-3-(2-furyl)acrylamide [ACD/IUPAC Name]
(2E)-N-[2-(4-Éthylphényl)-2H-benzotriazol-5-yl]-3-(2-furyl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[2-(4-ethylphenyl)-2H-1,2,3-benzotriazol-5-yl]-3-(2-furanyl)-, (2E)- [ACD/Index Name]
(2E)-N-[2-(4-ethylphenyl)-2H-benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide
(E)-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-3-(furan-2-yl)prop-2-enamide
371206-85-8 [RN]
c21h18n4o2
N-[2-(4-ethylphenyl)-2H-1,2,3-benzotriazol-5-yl]-3-(2-furyl)acrylamide

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

ZINC01161495 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 104.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1309.49
ACD/KOC (pH 5.5): 5926.76
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1309.12
ACD/KOC (pH 7.4): 5925.06
Polar Surface Area: 73 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 284.3±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-012  (Modified Grain method)
    Subcooled liquid VP: 3.94E-010 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):  0.9085
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.947 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.149E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -15.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8417
   Biowin2 (Non-Linear Model)     :   0.7663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1882
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0345
 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):  5.25E-008 Pa (3.94E-010 mm Hg)
  Log Koa (Koawin est  ): 19.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.1 
       Octanol/air (Koa) model:  7.66E+006 
   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 =  84.9221 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  87.5821 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.511 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.466 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  6.839E+006
      Log Koc:  6.835 

 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 = 2.711 (BCF = 513.8)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.253E+013  hours   (2.189E+012 days)
    Half-Life from Model Lake : 5.731E+014  hours   (2.388E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       5.44e-007       2.71         1000       
   Water     10.2            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  6.51            8.1e+003     0          
     Persistence Time: 1.97e+003 hr




                    

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