ChemSpider 2D Image | Methyl Red | C15H15N3O2

Methyl Red

  • Molecular FormulaC15H15N3O2
  • Average mass269.298 Da
  • Monoisotopic mass269.116425 Da
  • ChemSpider ID9881
  • Double-bond stereo - Double-bond stereo


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Featured data source



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

2-[[4-(Dimethylamino)phenyl]azo]benzoic Acid
2-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzoesäure [German] [ACD/IUPAC Name]
2-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzoic acid [ACD/IUPAC Name]
493-52-7 [RN]
Acide 2-{(E)-[4-(diméthylamino)phényl]diazényl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(E)-2-[4-(dimethylamino)phenyl]diazenyl]- [ACD/Index Name]
Methyl Red [Wiki]
(E)-2-((4-(dimethylamino)phenyl)diazenyl)benzoic acid
2-((4-(DIMETHYLAMINO)PHENYL)AZO)BENZOIC ACID
2-((4-Dimethylamino)phenylazo)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

250198_SIAL [DBID]
32654_RIEDEL [DBID]
32941_RIEDEL [DBID]
C.I. 13020 [DBID]
CCRIS 2250 [DBID]
CI 13020 [DBID]
HSDB 2786 [DBID]
NSC 215212 [DBID]
NSC215212 [DBID]
NSC34729 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 479.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 243.8±24.6 °C
Index of Refraction: 1.593
Molar Refractivity: 78.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 20.27
ACD/KOC (pH 5.5): 86.55
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 1.38
ACD/KOC (pH 7.4): 5.91
Polar Surface Area: 65 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 230.1±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-008  (Modified Grain method)
    MP  (exp database):  183 deg C
    Subcooled liquid VP: 3.1E-006 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):  3.672
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.853 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.726E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -9.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3491
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1368  (months      )
   Biowin4 (Primary Survey Model) :   3.1262  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2238
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8958
 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):  0.000413 Pa (3.1E-006 mm Hg)
  Log Koa (Koawin est  ): 13.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00726 
       Octanol/air (Koa) model:  8.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.208 
       Mackay model           :  0.367 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.8152 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.38
      Log Koc:  1.911 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.04E+008  hours   (8.5E+006 days)
    Half-Life from Model Lake : 2.225E+009  hours   (9.272E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       3.69e-005       1.71         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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