ChemSpider 2D Image | QK4247000 | C17H13N3O3

QK4247000

  • Molecular FormulaC17H13N3O3
  • Average mass307.303 Da
  • Monoisotopic mass307.095703 Da
  • ChemSpider ID13615376
  • Double-bond stereo - Double-bond stereo


More details:






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

C.I. Pigment Red 3
[(4-Methyl-2-nitrophenyl)azo]-2-naphthol
1-[(E)-(4-Methyl-2-nitrophenyl)diazenyl]-2-naphthol [ACD/IUPAC Name]
1-[(E)-(4-Methyl-2-nitrophenyl)diazenyl]-2-naphthol [German] [ACD/IUPAC Name]
1-[(E)-(4-Méthyl-2-nitrophényl)diazényl]-2-naphtol [French] [ACD/IUPAC Name]
1-[(E)-(4-methyl-2-nitrophenyl)diazenyl]naphthalen-2-ol
2425-85-6 [RN]
2-Naphthalenol, 1-[(4-methyl-2-nitrophenyl)azo]-
2-naphthalenol, 1-[(E)-(4-methyl-2-nitrophenyl)azo]-
2-Naphthalenol, 1-[(E)-2-(4-methyl-2-nitrophenyl)diazenyl]- [ACD/Index Name]
More...

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

7K26S08256 [DBID]
C.I. 12120 [DBID]
CCRIS 4693 [DBID]
UNII:7K26S08256 [DBID]
UNII-7K26S08256 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-35108]
    • Safety:

      20/21/22 Novochemy [NC-35108]
      20/21/36/37/39 Novochemy [NC-35108]
      GHS07; GHS09 Novochemy [NC-35108]
      H304; H332; H403 Novochemy [NC-35108]
      P301+P310; P337+P313 Novochemy [NC-35108]
      R22 Novochemy [NC-35108]
      Warning Novochemy [NC-35108]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 543.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 282.5±28.7 °C
Index of Refraction: 1.661
Molar Refractivity: 85.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4046.07
ACD/KOC (pH 5.5): 13289.49
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4046.07
ACD/KOC (pH 7.4): 13289.48
Polar Surface Area: 91 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 231.9±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) =  6.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-010  (Modified Grain method)
    Subcooled liquid VP: 1.87E-008 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):  0.04857
       log Kow used: 6.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-013  atm-m3/mole
   Group Method:   1.17E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.198E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.45  (KowWin est)
  Log Kaw used:  -10.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2249
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0316  (months      )
   Biowin4 (Primary Survey Model) :   3.2144  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2559
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5279
 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-006 Pa (1.87E-008 mm Hg)
  Log Koa (Koawin est  ): 17.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  2.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8296 E-12 cm3/molecule-sec
      Half-Life =     0.600 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.983E+004
      Log Koc:  4.844 

 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: 6.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.772E+008  hours   (3.655E+007 days)
    Half-Life from Model Lake :  9.57E+009  hours   (3.987E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.36  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.59  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       0.000176        14.4         1000       
   Water     1.64            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  53              1.3e+004     0          
     Persistence Time: 5.8e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement