ChemSpider 2D Image | Oil Red O | C26H24N4O

Oil Red O

  • Molecular FormulaC26H24N4O
  • Average mass408.495 Da
  • Monoisotopic mass408.195007 Da
  • ChemSpider ID14217961

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(2,5-Dimethyl-4-(2,5-dimethylphenylazo)phenylazo)-2-naphthol
1-(2-{4-[2-(2,5-dimethylphenyl)diazen-1-yl]-2,5-dimethylphenyl}diazen-1-yl)naphthalen-2-ol
1-[(E)-{4-[(E)-(2,5-Dimethylphenyl)diazenyl]-2,5-dimethylphenyl}diazenyl]-2-naphthol [ACD/IUPAC Name]
1-[(E)-{4-[(E)-(2,5-Dimethylphenyl)diazenyl]-2,5-dimethylphenyl}diazenyl]-2-naphthol [German] [ACD/IUPAC Name]
1-[(E)-{4-[(E)-(2,5-Diméthylphényl)diazényl]-2,5-diméthylphényl}diazényl]-2-naphtol [French] [ACD/IUPAC Name]
1-[2-[4-[2-(2,5-Dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-naphthalenol
1320-06-5 [RN]
215-295-3 [EINECS]
2-Naphthalenol, 1-[(E)-2-[4-[(E)-2-(2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]- [ACD/Index Name]
Oil Red O
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C.I. 26125 [DBID]
26125 [DBID]
AI3-30771 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 638.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 439.7±20.8 °C
Index of Refraction: 1.631
Molar Refractivity: 124.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.58
ACD/LogD (pH 5.5): 7.39
ACD/BCF (pH 5.5): 241744.75
ACD/KOC (pH 5.5): 248302.94
ACD/LogD (pH 7.4): 7.39
ACD/BCF (pH 7.4): 241744.48
ACD/KOC (pH 7.4): 248302.67
Polar Surface Area: 70 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 349.4±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) =  9.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-013  (Modified Grain method)
    Subcooled liquid VP: 4.95E-011 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):  1.585e-005
       log Kow used: 9.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-013  atm-m3/mole
   Group Method:   4.99E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.122E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.81  (KowWin est)
  Log Kaw used:  -10.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4039
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4527  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9184  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2744
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6200
 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):  6.6E-009 Pa (4.95E-011 mm Hg)
  Log Koa (Koawin est  ): 20.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  455 
       Octanol/air (Koa) model:  6.41E+007 
   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 =  20.8773 E-12 cm3/molecule-sec
      Half-Life =     0.512 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.148 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    :  3.166E+006
      Log Koc:  6.500 

 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: 9.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.371E+009  hours   (9.881E+007 days)
    Half-Life from Model Lake : 2.587E+010  hours   (1.078E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.00912         12.3         1000       
   Water     0.618           4.32e+003    1000       
   Soil      50              8.64e+003    1000       
   Sediment  49.4            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

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