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ChemSpider 2D Image | 6506005 | C14H15N3

6506005

  • Molecular FormulaC14H15N3
  • Average mass225.289 Da
  • Monoisotopic mass225.126602 Da
  • ChemSpider ID7063
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

C.I. Solvent Yellow 3
2-Methyl-4-[(E)-(2-methylphenyl)diazenyl]anilin [German] [ACD/IUPAC Name]
2-Methyl-4-[(E)-(2-methylphenyl)diazenyl]aniline [ACD/IUPAC Name]
2-Méthyl-4-[(E)-(2-méthylphényl)diazényl]aniline [French] [ACD/IUPAC Name]
4'-amino-2,3'-dimethylazobenzene
61550-68-3 [RN]
6506005
97-56-3 [RN]
Benzenamine, 2-methyl-4-[(E)-2-(2-methylphenyl)diazenyl]- [ACD/Index Name]
Fast Garnet GBC Base
More...

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

QHZ900P7ZA [DBID]
121568_SIAL [DBID]
3872_SIGMA [DBID]
46085_RIEDEL [DBID]
UNII:QHZ900P7ZA [DBID]
UNII-QHZ900P7ZA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 407.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.4±27.3 °C
Index of Refraction: 1.593
Molar Refractivity: 69.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 736.42
ACD/KOC (pH 5.5): 3921.88
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 738.74
ACD/KOC (pH 7.4): 3934.26
Polar Surface Area: 51 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 40.1±7.0 dyne/cm
Molar Volume: 205.4±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.51E-006  (Modified Grain method)
    MP  (exp database):  102 deg C
    VP  (exp database):  7.50E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 4.33E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.594
       log Kow used: 4.29 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2868 mg/L
    Wat Sol (Exper. database match) =  7.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-009  atm-m3/mole
   Group Method:   7.22E-009  atm-m3/mole
   Exper Database: 3.18E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -5.886  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2740
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1163  (months      )
   Biowin4 (Primary Survey Model) :   3.2245  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0212
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8533
 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):  0.000577 Pa (4.33E-006 mm Hg)
  Log Koa (Koawin est  ): 10.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0052 
       Octanol/air (Koa) model:  0.00368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.294 
       Octanol/air (Koa) model:  0.228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5817 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1446
      Log Koc:  3.160 

 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: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.764E+004  hours   (1152 days)
    Half-Life from Model Lake : 3.016E+005  hours   (1.257E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.0653          4.7          1000       
   Water     10.5            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  6.36            1.3e+004     0          
     Persistence Time: 2.16e+003 hr




                    

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