ChemSpider 2D Image | 1-Methyl-N-[4-(4-morpholinyl)phenyl]-1H-benzotriazole-5-carboxamide | C18H19N5O2

1-Methyl-N-[4-(4-morpholinyl)phenyl]-1H-benzotriazole-5-carboxamide

  • Molecular FormulaC18H19N5O2
  • Average mass337.376 Da
  • Monoisotopic mass337.153870 Da
  • ChemSpider ID788066

More details:






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

1H-1,2,3-Benzotriazole-5-carboxamide, 1-methyl-N-[4-(4-morpholinyl)phenyl]- [ACD/Index Name]
1-Methyl-N-[4-(4-morpholinyl)phenyl]-1H-benzotriazol-5-carboxamid [German] [ACD/IUPAC Name]
1-Methyl-N-[4-(4-morpholinyl)phenyl]-1H-benzotriazole-5-carboxamide [ACD/IUPAC Name]
1-Méthyl-N-[4-(4-morpholinyl)phényl]-1H-benzotriazole-5-carboxamide [French] [ACD/IUPAC Name]
1-Methyl-1H-benzotriazole-5-carboxylic acid (4-morpholin-4-yl-phenyl)-amide
1-methyl-N-(4-morpholin-4-ylphenyl)benzotriazole-5-carboxamide
1-methyl-N-[4-(4-morpholinyl)phenyl]-1H-1,2,3-benzotriazole-5-carboxamide
1-methyl-N-[4-(morpholin-4-yl)phenyl]-1H-benzotriazole-5-carboxamide
695174-41-5 [RN]
AC1LIA78
More...

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

AH-487/42309061 [DBID]
BAS 07220179 [DBID]
ZINC00479814 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 509.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 262.0±30.1 °C
Index of Refraction: 1.691
Molar Refractivity: 94.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 3.97
ACD/KOC (pH 5.5): 73.00
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.30
ACD/KOC (pH 7.4): 170.92
Polar Surface Area: 72 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 246.9±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-011  (Modified Grain method)
    Subcooled liquid VP: 1.87E-009 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):  296.4
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  785.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.573E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -14.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2445
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1359  (months      )
   Biowin4 (Primary Survey Model) :   3.2687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1115
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2915
 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):  2.49E-007 Pa (1.87E-009 mm Hg)
  Log Koa (Koawin est  ): 16.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12 
       Octanol/air (Koa) model:  3.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.5321 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4193
      Log Koc:  3.623 

 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 = 0.559 (BCF = 3.62)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.391E+013  hours   (5.797E+011 days)
    Half-Life from Model Lake : 1.518E+014  hours   (6.324E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       4.92e-007       1.68         1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr




                    

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