ChemSpider 2D Image | N-[2-(4-Methoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]propanamide | C17H18N4O2

N-[2-(4-Methoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]propanamide

  • Molecular FormulaC17H18N4O2
  • Average mass310.350 Da
  • Monoisotopic mass310.142975 Da
  • ChemSpider ID568845

More details:

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

N-[2-(4-Methoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]propanamid [German] [ACD/IUPAC Name]
N-[2-(4-Methoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]propanamide [ACD/IUPAC Name]
N-[2-(4-Méthoxyphényl)-6-méthyl-2H-benzotriazol-5-yl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[2-(4-methoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]- [ACD/Index Name]
N-[2-(4-methoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]propanamide
N-[2-(4-Methoxy-phenyl)-6-methyl-2H-benzotriazol-5-yl]-propionamide
N-[2-(4-METHOXYPHENYL)-6-METHYLBENZOTRIAZOL-5-YL]PROPANAMIDE

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

AG-690/15441970 [DBID]
BAS 02242702 [DBID]
BIM-0021796.P001 [DBID]
CBMicro_021803 [DBID]
EU-0007408 [DBID]
MLS000031334 [DBID]
SMR000011221 [DBID]
ZINC00170234 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 88.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.06
ACD/KOC (pH 5.5): 1415.15
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 177.09
ACD/KOC (pH 7.4): 1415.33
Polar Surface Area: 69 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 246.8±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-008 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):  65.1
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.395E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -14.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9965
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3261  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2517
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6313
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 17.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  4.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8240 E-12 cm3/molecule-sec
      Half-Life =     0.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.179E+005
      Log Koc:  5.072 

 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 = 1.297 (BCF = 19.82)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.95E+013  hours   (8.124E+011 days)
    Half-Life from Model Lake : 2.127E+014  hours   (8.863E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       5.31e-008       12.3         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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