ChemSpider 2D Image | 9-Phenylacridine | C19H13N

9-Phenylacridine

  • Molecular FormulaC19H13N
  • Average mass255.313 Da
  • Monoisotopic mass255.104797 Da
  • ChemSpider ID62263

More details:






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

602-56-2 [RN]
9-Phenyl Acridine
9-Phenylacridin [German] [ACD/IUPAC Name]
9-Phenylacridine [ACD/IUPAC Name]
9-Phénylacridine [French] [ACD/IUPAC Name]
Acridine, 9-phenyl- [ACD/Index Name]
[602-56-2] [RN]
210-020-3 [EINECS]
3-propan-2-yloxy-1-cyclohex-2-enone
6-methoxy-2-methyl-indazole-3-carboxylic acid
More...

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

AF-960/00445005 [DBID]
NSC62730 [DBID]
ZINC03894864 [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: 411.1±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 179.8±12.7 °C
Index of Refraction: 1.712
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2441.80
ACD/KOC (pH 5.5): 7719.87
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4575.83
ACD/KOC (pH 7.4): 14466.73
Polar Surface Area: 13 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 216.2±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-007  (Modified Grain method)
    MP  (exp database):  184 deg C
    BP  (exp database):  404 deg C
    Subcooled liquid VP: 6.65E-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):  0.07831
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-009  atm-m3/mole
   Group Method:   3.15E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.263E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -6.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7541
   Biowin2 (Non-Linear Model)     :   0.7653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0594
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1863
 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):  0.000887 Pa (6.65E-006 mm Hg)
  Log Koa (Koawin est  ): 11.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00338 
       Octanol/air (Koa) model:  0.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.213 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1612 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.031E+005
      Log Koc:  5.905 

 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 = 3.214 (BCF = 1635)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.97E+004  hours   (1238 days)
    Half-Life from Model Lake : 3.241E+005  hours   (1.351E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.0876          5.02         1000       
   Water     9.63            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  26.2            8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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