ChemSpider 2D Image | Pigment red 7 | C25H19Cl2N3O2

Pigment red 7

  • Molecular FormulaC25H19Cl2N3O2
  • Average mass464.343 Da
  • Monoisotopic mass463.085419 Da
  • ChemSpider ID19651676

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Naphthalenecarboxamide, N-(4-chloro-2-methylphenyl)-4-((4-chloro-2-methylphenyl)azo)-3-hydroxy-
2-Naphthalenecarboxamide, N-(4-chloro-2-methylphenyl)-4-[(E)-2-(4-chloro-2-methylphenyl)diazenyl]-3-hydroxy- [ACD/Index Name]
6471-51-8 [RN]
N-(4-Chlor-2-methylphenyl)-4-[(E)-(4-chlor-2-methylphenyl)diazenyl]-3-hydroxy-2-naphthamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2-methylphenyl)-4-((4-chloro-2-methylphenyl)azo)-3-hydroxynaphthalene-2-carboxamide
N-(4-Chloro-2-méthylphényl)-4-[(E)-(4-chloro-2-méthylphényl)diazényl]-3-hydroxy-2-naphtamide [French] [ACD/IUPAC Name]
N-(4-Chloro-2-methylphenyl)-4-[(E)-(4-chloro-2-methylphenyl)diazenyl]-3-hydroxy-2-naphthamide [ACD/IUPAC Name]
Pigment red 7
2-Naphthalenecarboxamide, N-(4-chloro-2-methylphenyl)-4-[(4-chloro-2-methylphenyl)azo]-3-hydroxy-

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

5Z5A89AQ44 [DBID]
UNII:5Z5A89AQ44 [DBID]
UNII-5Z5A89AQ44 [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: 611.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 323.4±31.5 °C
Index of Refraction: 1.656
Molar Refractivity: 127.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.53
ACD/LogD (pH 5.5): 7.72
ACD/BCF (pH 5.5): 431475.25
ACD/KOC (pH 5.5): 375899.97
ACD/LogD (pH 7.4): 7.72
ACD/BCF (pH 7.4): 431465.28
ACD/KOC (pH 7.4): 375891.31
Polar Surface Area: 74 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 346.2±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) =  9.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-016  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  2.815e-005
       log Kow used: 9.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00034424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.256E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.11  (KowWin est)
  Log Kaw used:  -11.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3551
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3119  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3387
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2489
 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):  1.6E-011 Pa (1.2E-013 mm Hg)
  Log Koa (Koawin est  ): 21.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+005 
       Octanol/air (Koa) model:  2.72E+008 
   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 =  17.0467 E-12 cm3/molecule-sec
      Half-Life =     0.627 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.529 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    :  5.882E+005
      Log Koc:  5.770 

 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: 9.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.427E+010  hours   (1.845E+009 days)
    Half-Life from Model Lake : 4.829E+011  hours   (2.012E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0296          15.1         1000       
   Water     0.674           4.32e+003    1000       
   Soil      45.5            8.64e+003    1000       
   Sediment  53.8            3.89e+004    0          
     Persistence Time: 1.23e+004 hr

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