ChemSpider 2D Image | 1-((4-(Phenylazo)phenyl)azo)-N-propylnaphthalen-2-amine | C25H23N5

1-((4-(Phenylazo)phenyl)azo)-N-propylnaphthalen-2-amine

  • Molecular FormulaC25H23N5
  • Average mass393.484 Da
  • Monoisotopic mass393.195343 Da
  • ChemSpider ID151271

  • Double-bond stereo - Double-bond stereo

More details:

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

1-((4-(Phenylazo)phenyl)azo)-N-propylnaphthalen-2-amine
1-[(E)-{4-[(E)-Phényldiazényl]phényl}diazényl]-N-propyl-2-naphtalénamine [French] [ACD/IUPAC Name]
1-[(E)-{4-[(E)-Phenyldiazenyl]phenyl}diazenyl]-N-propyl-2-naphthalenamine [ACD/IUPAC Name]
1-[(E)-{4-[(E)-Phenyldiazenyl]phenyl}diazenyl]-N-propyl-2-naphthalinamin [German] [ACD/IUPAC Name]
1-[2-[4-(2-Phenyldiazenyl)phenyl]diazenyl]-N-propyl-2-naphthalenamine
2-Naphthalenamine, 1-((4-(phenylazo)phenyl)azo)-N-propyl-
2-Naphthalenamine, 1-[(E)-2-[4-[(E)-2-phenyldiazenyl]phenyl]diazenyl]-N-propyl- [ACD/Index Name]
74186-15-5 [RN]
1-[[4-(phenylazo)phenyl]azo]-N-propylnaphthalen-2-amine
2-Naphthalenamine, 1-[[4-(phenylazo)phenyl]azo]-N-propyl-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 614.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.3±27.3 °C
Index of Refraction: 1.633
Molar Refractivity: 122.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 6.80
ACD/BCF (pH 5.5): 86464.09
ACD/KOC (pH 5.5): 117929.48
ACD/LogD (pH 7.4): 6.82
ACD/BCF (pH 7.4): 89092.57
ACD/KOC (pH 7.4): 121514.50
Polar Surface Area: 61 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 343.4±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) =  8.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-011  (Modified Grain method)
    Subcooled liquid VP: 2.31E-009 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):  8.046e-005
       log Kow used: 8.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00023762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.42  (KowWin est)
  Log Kaw used:  -9.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0291
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6159  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0709  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4854
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6826
 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):  3.08E-007 Pa (2.31E-009 mm Hg)
  Log Koa (Koawin est  ): 18.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74 
       Octanol/air (Koa) model:  2.94E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2088 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.136E+006
      Log Koc:  6.330 

 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: 8.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.167E+008  hours   (9.028E+006 days)
    Half-Life from Model Lake : 2.364E+009  hours   (9.849E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0024          5.94         1000       
   Water     0.605           4.32e+003    1000       
   Soil      51.3            8.64e+003    1000       
   Sediment  48.1            3.89e+004    0          
     Persistence Time: 1.44e+004 hr

Click to predict properties on the Chemicalize site


Advertisement