ChemSpider 2D Image | Pigment brown 1 | C25H19Cl2N3O4

Pigment brown 1

  • Molecular FormulaC25H19Cl2N3O4
  • Average mass496.342 Da
  • Monoisotopic mass495.075256 Da
  • ChemSpider ID20157019
  • Double-bond stereo - Double-bond stereo


More details:






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

229-106-7 [EINECS]
2-Naphthalenecarboxamide, 4-((2,5-dichlorophenyl)azo)-N-(2,5-dimethoxyphenyl)-3-hydroxy-
2-Naphthalenecarboxamide, 4-[(E)-2-(2,5-dichlorophenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-hydroxy- [ACD/Index Name]
4-((2,5-Dichlorophenyl)azo)-N-(2,5-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
4-[(E)-(2,5-Dichlorophényl)diazényl]-N-(2,5-diméthoxyphényl)-3-hydroxy-2-naphtamide [French] [ACD/IUPAC Name]
4-[(E)-(2,5-Dichlorophenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-naphthamide [ACD/IUPAC Name]
4-[(E)-(2,5-Dichlorphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-naphthamid [German] [ACD/IUPAC Name]
6410-40-8 [RN]
Pigment brown 1
2-Naphthalenecarboxamide, 4-[(2,5-dichlorophenyl)azo]-N-(2,5-dimethoxyphenyl)-3-hydroxy-

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

5KL7U580I6 [DBID]
UNII:5KL7U580I6 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 646.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 345.1±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 130.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 6.87
ACD/BCF (pH 5.5): 98576.09
ACD/KOC (pH 5.5): 130651.28
ACD/LogD (pH 7.4): 6.87
ACD/BCF (pH 7.4): 98575.00
ACD/KOC (pH 7.4): 130649.84
Polar Surface Area: 93 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 359.1±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) =  8.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-017  (Modified Grain method)
    Subcooled liquid VP: 2.42E-014 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):  0.0001102
       log Kow used: 8.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00091569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.292E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.18  (KowWin est)
  Log Kaw used:  -14.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4944
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2747  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1475  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1255
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3085
 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):  3.23E-012 Pa (2.42E-014 mm Hg)
  Log Koa (Koawin est  ): 22.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+005 
       Octanol/air (Koa) model:  1.11E+010 
   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 = 131.1809 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.136E+005
      Log Koc:  5.055 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.593E+013  hours   (6.636E+011 days)
    Half-Life from Model Lake : 1.737E+014  hours   (7.239E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00342         1.96         1000       
   Water     0.657           4.32e+003    1000       
   Soil      47.3            8.64e+003    1000       
   Sediment  52              3.89e+004    0          
     Persistence Time: 1.29e+004 hr




                    

Click to predict properties on the Chemicalize site






Advertisement