ChemSpider 2D Image | Citrus Red 2 | C18H16N2O3

Citrus Red 2

  • Molecular FormulaC18H16N2O3
  • Average mass308.331 Da
  • Monoisotopic mass308.116089 Da
  • ChemSpider ID16735746
  • Double-bond stereo - Double-bond stereo


More details:






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

C.I. Solvent Red 80
1-((2,5-Dimethoxyphenyl)azo)-2-naphthalenol
1-((2,5-DIMETHOXYPHENYL)AZO)-2-NAPHTHOL
1-(2,5-Dimethoxyphenylazo)-2-naphthol
1-(2,5-Dimethyloxyphenylazo)-2-naphthol
1-[(2,5-Dimethoxyphenyl)azo]-2-naphthalenol
1-[(E)-(2,5-Dimethoxyphenyl)diazenyl]-2-naphthol [ACD/IUPAC Name]
1-[(E)-(2,5-Dimethoxyphenyl)diazenyl]-2-naphthol [German] [ACD/IUPAC Name]
1-[(E)-(2,5-Diméthoxyphényl)diazényl]-2-naphtol [French] [ACD/IUPAC Name]
1-[(E)-(2,5-dimethoxyphenyl)diazenyl]naphthalen-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C.I. 12156 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 536.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 278.5±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 87.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2265.78
ACD/KOC (pH 5.5): 8775.28
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2265.78
ACD/KOC (pH 7.4): 8775.28
Polar Surface Area: 63 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 254.8±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-009  (Modified Grain method)
    Subcooled liquid VP: 6.48E-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):  0.2225
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-013  atm-m3/mole
   Group Method:   8.68E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.826E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -10.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7386
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1576  (months      )
   Biowin4 (Primary Survey Model) :   3.5440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2784
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2548
 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):  8.64E-006 Pa (6.48E-008 mm Hg)
  Log Koa (Koawin est  ): 16.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  5.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5478 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.894E+004
      Log Koc:  4.277 

 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: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.184E+007  hours   (4.935E+005 days)
    Half-Life from Model Lake : 1.292E+008  hours   (5.384E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.00431         9.67         1000       
   Water     3.43            1.44e+003    1000       
   Soil      56.4            2.88e+003    1000       
   Sediment  40.1            1.3e+004     0          
     Persistence Time: 4.55e+003 hr




                    

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