ChemSpider 2D Image | N-(4-{[3-(1H-Benzotriazol-1-yl)propanoyl]amino}-2,5-diethoxyphenyl)-3-methylbutanamide | C24H31N5O4

N-(4-{[3-(1H-Benzotriazol-1-yl)propanoyl]amino}-2,5-diethoxyphenyl)-3-methylbutanamide

  • Molecular FormulaC24H31N5O4
  • Average mass453.534 Da
  • Monoisotopic mass453.237610 Da
  • ChemSpider ID2424299

More details:

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

1H-1,2,3-Benzotriazole-1-propanamide, N-[2,5-diethoxy-4-[(3-methyl-1-oxobutyl)amino]phenyl]- [ACD/Index Name]
N-(4-{[3-(1H-Benzotriazol-1-yl)propanoyl]amino}-2,5-diethoxyphenyl)-3-methylbutanamid [German] [ACD/IUPAC Name]
N-(4-{[3-(1H-Benzotriazol-1-yl)propanoyl]amino}-2,5-diethoxyphenyl)-3-methylbutanamide [ACD/IUPAC Name]
N-(4-{[3-(1H-Benzotriazol-1-yl)propanoyl]amino}-2,5-diéthoxyphényl)-3-méthylbutanamide [French] [ACD/IUPAC Name]
N-[4-(3-Benzotriazol-1-yl-propionylamino)-2,5-diethoxy-phenyl]-3-methyl-butyramide

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

ASN 03433320 [DBID]
MLS000551197 [DBID]
SMR000172616 [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: 679.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 364.7±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 125.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 512.62
ACD/KOC (pH 5.5): 3027.44
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 513.43
ACD/KOC (pH 7.4): 3032.25
Polar Surface Area: 107 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 366.7±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-016  (Modified Grain method)
    Subcooled liquid VP: 2.74E-013 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):  12.16
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -15.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2157
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9722  (months      )
   Biowin4 (Primary Survey Model) :   3.7585  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2539
   Biowin6 (MITI Non-Linear Model):   0.0354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8704
 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):  3.65E-011 Pa (2.74E-013 mm Hg)
  Log Koa (Koawin est  ): 17.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E+004 
       Octanol/air (Koa) model:  1.73E+005 
   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 =  88.5773 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.483E+005
      Log Koc:  5.395 

 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 = 1.163 (BCF = 14.54)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+014  hours   (5.697E+012 days)
    Half-Life from Model Lake : 1.491E+015  hours   (6.215E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.000401        2.9          1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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