(2E)-N-[2-(4-Ethoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]-3-(4-isopropylphenyl)acrylamide

Molecular FormulaC₂₇H₂₈N₄O₂
Average mass440.537 Da
Monoisotopic mass440.221222 Da
ChemSpider ID1555671

- Double-bond stereo

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Names and Synonyms

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

(2E)-N-[2-(4-Ethoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]-3-(4-isopropylphenyl)acrylamid [German] [ACD/IUPAC Name]

(2E)-N-[2-(4-Ethoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]-3-(4-isopropylphenyl)acrylamide [ACD/IUPAC Name]

(2E)-N-[2-(4-Éthoxyphényl)-6-méthyl-2H-benzotriazol-5-yl]-3-(4-isopropylphényl)acrylamide [French] [ACD/IUPAC Name]

2-Propenamide, N-[2-(4-ethoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-3-[4-(1-methylethyl)phenyl]-, (2E)- [ACD/Index Name]

(2E)-N-[2-(4-ethoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-3-(4-isopropylphenyl)acrylamide

(2E)-N-[2-(4-ethoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]-3-[4-(propan-2-yl)phenyl]prop-2-enamide

(E)-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

625412-00-2 [RN]

N-[2-(4-Ethoxy-phenyl)-6-methyl-2H-benzotriazol-5-yl]-3-(4-isopropyl-phenyl)-acrylamide

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.2±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.612
Molar Refractivity:	131.4±0.5 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	7.84
ACD/LogD (pH 5.5):	5.80
ACD/BCF (pH 5.5):	15020.43
ACD/KOC (pH 5.5):	33981.71
ACD/LogD (pH 7.4):	5.80
ACD/BCF (pH 7.4):	15020.65
ACD/KOC (pH 7.4):	33982.20
Polar Surface Area:	69 Å²
Polarizability:	52.1±0.5 10^-24cm³
Surface Tension:	42.6±7.0 dyne/cm
Molar Volume:	378.0±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.11E-015  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  0.01203
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0088073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.908E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -16.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9892
   Biowin2 (Non-Linear Model)     :   0.9451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9636  (months      )
   Biowin4 (Primary Survey Model) :   3.3576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0997
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3210
 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):  7.04E-010 Pa (5.28E-012 mm Hg)
  Log Koa (Koawin est  ): 22.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E+003 
       Octanol/air (Koa) model:  2.65E+009 
   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 =  58.7455 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  61.4055 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.185 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.090 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]
   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    :  4.321E+007
      Log Koc:  7.636 

 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 = 3.946 (BCF = 8825)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.057E+014  hours   (2.107E+013 days)
    Half-Life from Model Lake : 5.517E+015  hours   (2.299E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       2.11e-006       3.75         1000       
   Water     2.33            1.44e+003    1000       
   Soil      49.9            2.88e+003    1000       
   Sediment  47.8            1.3e+004     0          
     Persistence Time: 5.28e+003 hr

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(2E)-N-[2-(4-Ethoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]-3-(4-isopropylphenyl)acrylamide

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