ChemSpider 2D Image | N-{2-[4-(Dimethylamino)phenyl]-2H-benzotriazol-5-yl}-1-naphthamide | C25H21N5O

N-{2-[4-(Dimethylamino)phenyl]-2H-benzotriazol-5-yl}-1-naphthamide

  • Molecular FormulaC25H21N5O
  • Average mass407.467 Da
  • Monoisotopic mass407.174622 Da
  • ChemSpider ID1023900

More details:

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

1-Naphthalenecarboxamide, N-[2-[4-(dimethylamino)phenyl]-2H-1,2,3-benzotriazol-5-yl]- [ACD/Index Name]
N-{2-[4-(Diméthylamino)phényl]-2H-benzotriazol-5-yl}-1-naphtamide [French] [ACD/IUPAC Name]
N-{2-[4-(Dimethylamino)phenyl]-2H-benzotriazol-5-yl}-1-naphthamid [German] [ACD/IUPAC Name]
N-{2-[4-(Dimethylamino)phenyl]-2H-benzotriazol-5-yl}-1-naphthamide [ACD/IUPAC Name]
352666-47-8 [RN]
N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]naphthalene-1-carboxamide
N-{2-[4-(dimethylamino)phenyl](2-hydrobenzotriazol-5-yl)}naphthylcarboxamide
N-{2-[4-(dimethylamino)phenyl]-2H-1,2,3-benzotriazol-5-yl}-1-naphthamide
N-{2-[4-(dimethylamino)phenyl]-2H-1,2,3-benzotriazol-5-yl}naphthalene-1-carboxamide
N-{2-[4-(dimethylamino)phenyl]-2H-benzotriazol-5-yl}naphthalene-1-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-778/37120014 [DBID]
ZINC00990020 [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: 1.683
    Molar Refractivity: 122.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.82
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2158.66
    ACD/KOC (pH 5.5): 8469.09
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2164.76
    ACD/KOC (pH 7.4): 8493.05
    Polar Surface Area: 63 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 50.9±7.0 dyne/cm
    Molar Volume: 323.4±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-015  (Modified Grain method)
    Subcooled liquid VP: 4.16E-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):  0.01167
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.784E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -17.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5584
   Biowin2 (Non-Linear Model)     :   0.0904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9897  (months      )
   Biowin4 (Primary Survey Model) :   3.1773  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3424
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3018
 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):  5.55E-010 Pa (4.16E-012 mm Hg)
  Log Koa (Koawin est  ): 22.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E+003 
       Octanol/air (Koa) model:  3.12E+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 = 228.5879 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 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    :  2.609E+006
      Log Koc:  6.417 

 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 = 3.143 (BCF = 1391)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.287E+015  hours   (2.619E+014 days)
    Half-Life from Model Lake : 6.858E+016  hours   (2.858E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       3.17e-007       1.12         1000       
   Water     6.19            1.44e+003    1000       
   Soil      75.3            2.88e+003    1000       
   Sediment  18.5            1.3e+004     0          
     Persistence Time: 3.49e+003 hr

    Click to predict properties on the Chemicalize site


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