ChemSpider 2D Image | 4-(phenylazo)-1-naphthylamine | C16H13N3

4-(phenylazo)-1-naphthylamine

  • Molecular FormulaC16H13N3
  • Average mass247.294 Da
  • Monoisotopic mass247.110947 Da
  • ChemSpider ID8244
  • Double-bond stereo - Double-bond stereo


More details:






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

1-Naphthalenamine, 4- (phenylazo)-
1-Naphthalenamine, 4-[(E)-2-phenyldiazenyl]- [ACD/Index Name]
4-(PHENYLAZO)-1-NAPHTHALENAMINE
4-(phenylazo)-1-naphthylamine
4-[(E)-Phényldiazényl]-1-naphtalénamine [French] [ACD/IUPAC Name]
4-[(E)-Phenyldiazenyl]-1-naphthalenamine [ACD/IUPAC Name]
4-[(E)-Phenyldiazenyl]-1-naphthalinamin [German] [ACD/IUPAC Name]
4-[(E)-Phenyldiazenyl]naphthalen-1-amine
(4-phenylazo-1-naphthyl)amine
(E)-4-(phenyldiazenyl)naphthalen-1-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0747436 [DBID]
C.I. 11350 [DBID]
MFCD00034969 [DBID]
NSC 13974 [DBID]
NSC13974 [DBID]
ZINC03874040 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 451.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.8±21.8 °C
Index of Refraction: 1.647
Molar Refractivity: 76.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1417.23
ACD/KOC (pH 5.5): 6268.08
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1420.25
ACD/KOC (pH 7.4): 6281.41
Polar Surface Area: 51 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 210.9±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-007  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  1.678
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-010  atm-m3/mole
   Group Method:   4.35E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.995E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -7.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2823
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2394  (months      )
   Biowin4 (Primary Survey Model) :   3.3347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1367
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2733
 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):  0.000501 Pa (3.76E-006 mm Hg)
  Log Koa (Koawin est  ): 12.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00598 
       Octanol/air (Koa) model:  0.277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9512 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.662E+004
      Log Koc:  4.564 

 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: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.117E+006  hours   (8.819E+004 days)
    Half-Life from Model Lake : 2.309E+007  hours   (9.621E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.00241         5.24         1000       
   Water     8.02            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  5.84            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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