ChemSpider 2D Image | Bphen | C24H16N2

Bphen

  • Molecular FormulaC24H16N2
  • Average mass332.397 Da
  • Monoisotopic mass332.131348 Da
  • ChemSpider ID65648

More details:

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

1,10-Phenanthroline, 4,7-diphenyl- [ACD/Index Name]
1662-01-7 [RN]
216-767-1 [EINECS]
4,7-diphenyl[1,10]phenanthroline
4,7-Diphenyl-1,10-phenanthrolin [German] [ACD/IUPAC Name]
4,7-Diphenyl-1,10-phenanthroline [ACD/IUPAC Name]
4,7-Diphényl-1,10-phénanthroline [French] [ACD/IUPAC Name]
Bathophenanthroline
Bphen
MFCD00004976 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4A2B091F0G [DBID]
11880_FLUKA [DBID]
133159_ALDRICH [DBID]
AIDS016422 [DBID]
AIDS-016422 [DBID]
B-0400 [DBID]
BRN 0261048 [DBID]
e2 [DBID]
NCI60_012508 [DBID]
NSC 637659 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 543.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 242.1±21.4 °C
Index of Refraction: 1.710
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 13838.19
ACD/KOC (pH 5.5): 30338.40
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16733.56
ACD/KOC (pH 7.4): 36686.12
Polar Surface Area: 26 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 274.7±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-011  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  0.006566
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-013  atm-m3/mole
   Group Method:   2.81E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -10.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8455
   Biowin2 (Non-Linear Model)     :   0.8684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1453
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2544
 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):  4.53E-007 Pa (3.4E-009 mm Hg)
  Log Koa (Koawin est  ): 16.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62 
       Octanol/air (Koa) model:  7.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2569 E-12 cm3/molecule-sec
      Half-Life =     1.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.097E+007
      Log Koc:  7.491 

 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 = 3.782 (BCF = 6047)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.799E+008  hours   (1.583E+007 days)
    Half-Life from Model Lake : 4.144E+009  hours   (1.727E+008 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       0.00469         27.7         1000       
   Water     3.94            900          1000       
   Soil      51.8            1.8e+003     1000       
   Sediment  44.2            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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