ChemSpider 2D Image | BCP | C26H20N2

BCP

  • Molecular FormulaC26H20N2
  • Average mass360.450 Da
  • Monoisotopic mass360.162659 Da
  • ChemSpider ID58658

More details:

Featured data source
The Merck Index Online

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

1,10-Phenanthroline, 2,9-dimethyl-4,7-diphenyl- [ACD/Index Name]
2,9-Dimethyl-4,7-diphenyl-1,10-phenanthrolin [German] [ACD/IUPAC Name]
2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline [ACD/IUPAC Name]
2,9-Diméthyl-4,7-diphényl-1,10-phénanthroline [French] [ACD/IUPAC Name]
2,9-Dimethyl-4,7-diphenyl-1,10-phenantroline
225-240-5 [EINECS]
4733-39-5 [RN]
Bathocuproine
BCP
MFCD00004972 [MDL number]
More...

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

9THP2V94FX [DBID]
140910_ALDRICH [DBID]
307614 [DBID]
e2 [DBID]
EU-0070645 [DBID]
nchembio813-comp5 [DBID]
NSC 89195 [DBID]
NSC89195 [DBID]
UNII:9THP2V94FX [DBID]
UNII-9THP2V94FX [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: 531.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 231.0±21.4 °C
Index of Refraction: 1.686
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 17508.48
ACD/KOC (pH 5.5): 26823.09
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 57477.66
ACD/KOC (pH 7.4): 88056.09
Polar Surface Area: 26 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 307.2±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-012  (Modified Grain method)
    Subcooled liquid VP: 8.63E-010 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):  0.000517
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00097149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-013  atm-m3/mole
   Group Method:   5.35E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.743E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -10.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9415
   Biowin2 (Non-Linear Model)     :   0.9335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2004  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1623
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8071
 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):  1.15E-007 Pa (8.63E-010 mm Hg)
  Log Koa (Koawin est  ): 17.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.1 
       Octanol/air (Koa) model:  7.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9902 E-12 cm3/molecule-sec
      Half-Life =     0.714 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.124E+007
      Log Koc:  7.910 

 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 = 4.624 (BCF = 4.211e+004)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.078E+008  hours   (8.657E+006 days)
    Half-Life from Model Lake : 2.267E+009  hours   (9.444E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.0243          17.1         1000       
   Water     1.87            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  58.1            8.1e+003     0          
     Persistence Time: 3.84e+003 hr

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