ChemSpider 2D Image | N-Phenyl-1,2-dihydro-5-acenaphthylenamine | C18H15N

N-Phenyl-1,2-dihydro-5-acenaphthylenamine

  • Molecular FormulaC18H15N
  • Average mass245.318 Da
  • Monoisotopic mass245.120453 Da
  • ChemSpider ID1038926

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

5-Acenaphthylenamine, 1,2-dihydro-N-phenyl- [ACD/Index Name]
N-Phenyl-1,2-dihydro-5-acenaphthylenamin [German] [ACD/IUPAC Name]
N-Phenyl-1,2-dihydro-5-acenaphthylenamine [ACD/IUPAC Name]
N-Phényl-1,2-dihydro-5-acénaphtylénamine [French] [ACD/IUPAC Name]
102027-91-8 [RN]
5-(N-phenylamino)acenaphthene
AC1LOALV
ACMC-20m51j
AGN-PC-0K2E6D
N-(1,2-dihydro-5-acenaphthylenyl)-N-phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-344/43100334 [DBID]
MLS000547097 [DBID]
SMR000115757 [DBID]
ZINC01019541 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 413.8±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±3.0 kJ/mol
    Flash Point: 220.7±18.3 °C
    Index of Refraction: 1.740
    Molar Refractivity: 81.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.94
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2229.07
    ACD/KOC (pH 5.5): 8673.04
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2229.29
    ACD/KOC (pH 7.4): 8673.88
    Polar Surface Area: 12 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 200.9±3.0 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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-006  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  0.8921
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -3.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5251
   Biowin2 (Non-Linear Model)     :   0.3583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0639
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3083
 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):  0.00611 Pa (4.58E-005 mm Hg)
  Log Koa (Koawin est  ): 8.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000491 
       Octanol/air (Koa) model:  0.000193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0174 
       Mackay model           :  0.0378 
       Octanol/air (Koa) model:  0.0152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.0751 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.243 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.705000 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.569 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.249E+004
      Log Koc:  4.512 

 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 = 3.312 (BCF = 2050)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      183.2  hours   (7.633 days)
    Half-Life from Model Lake :       2130  hours   (88.74 days)

 Removal In Wastewater Treatment:
    Total removal:              83.35  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.60  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0197          0.634        1000       
   Water     9.74            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  34.8            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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