ChemSpider 2D Image | benzenamine, n,n-diethyl-4-((3-methylphenyl)azo)- | C17H21N3

benzenamine, n,n-diethyl-4-((3-methylphenyl)azo)-

  • Molecular FormulaC17H21N3
  • Average mass267.369 Da
  • Monoisotopic mass267.173553 Da
  • ChemSpider ID163661

  • Double-bond stereo - Double-bond stereo

More details:

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

benzenamine, n,n-diethyl-4-((3-methylphenyl)azo)-
Benzenamine, N,N-diethyl-4-[(E)-2-(3-methylphenyl)diazenyl]- [ACD/Index Name]
N,N-Diethyl-4-[(E)-(3-methylphenyl)diazenyl]anilin [German] [ACD/IUPAC Name]
N,N-Diethyl-4-[(E)-(3-methylphenyl)diazenyl]aniline [ACD/IUPAC Name]
N,N-Diéthyl-4-[(E)-(3-méthylphényl)diazényl]aniline [French] [ACD/IUPAC Name]
3010-53-5 [RN]
3-Medeab
3'-methyl-4-diethylaminoazobenzene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 416.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.6±26.8 °C
Index of Refraction: 1.552
Molar Refractivity: 85.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7417.14
ACD/KOC (pH 5.5): 20459.99
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7476.75
ACD/KOC (pH 7.4): 20624.44
Polar Surface Area: 28 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 35.7±7.0 dyne/cm
Molar Volume: 266.9±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-006  (Modified Grain method)
    Subcooled liquid VP: 4.42E-005 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):  0.07514
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.987E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -4.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2278
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9783  (months      )
   Biowin4 (Primary Survey Model) :   3.0527  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0072
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4811
 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):  0.00589 Pa (4.42E-005 mm Hg)
  Log Koa (Koawin est  ): 10.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000509 
       Octanol/air (Koa) model:  0.00871 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0391 
       Octanol/air (Koa) model:  0.411 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8666 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5504
      Log Koc:  3.741 

 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: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2106  hours   (87.74 days)
    Half-Life from Model Lake : 2.311E+004  hours   (962.9 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.0425          3.34         1000       
   Water     3.69            1.44e+003    1000       
   Soil      40.6            2.88e+003    1000       
   Sediment  55.7            1.3e+004     0          
     Persistence Time: 3.5e+003 hr

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