ChemSpider 2D Image | 2,9-Dichloro[1,10]phenanthroline | C12H6Cl2N2

2,9-Dichloro[1,10]phenanthroline

  • Molecular FormulaC12H6Cl2N2
  • Average mass249.095 Da
  • Monoisotopic mass247.990799 Da
  • ChemSpider ID315302

More details:

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

1,10-Phenanthroline, 2,9-dichloro- [ACD/Index Name]
2,9-Dichlor-1,10-phenanthrolin [German] [ACD/IUPAC Name]
2,9-Dichloro[1,10]phenanthroline
2,9-Dichloro-1,10-phenanthroline [ACD/IUPAC Name]
2,9-Dichloro-1,10-phénanthroline [French] [ACD/IUPAC Name]
29176-55-4 [RN]
[29176-55-4] [RN]
2, 9-dichloro-1, 10-phenanthroline
2,9-Dichloro-1,10-Phenanthroline (en)
2,9-dichloro-1,10-phenanthroline|1,10-phenanthroline, 2,9-dichloro-
More...

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

EU-0068432 [DBID]
NSC608430 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 417.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 238.7±12.9 °C
Index of Refraction: 1.742
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 463.11
ACD/KOC (pH 5.5): 2815.52
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 463.64
ACD/KOC (pH 7.4): 2818.73
Polar Surface Area: 26 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 168.0±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-006  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  1.624
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.077E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -5.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2641
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2355  (months      )
   Biowin4 (Primary Survey Model) :   3.1577  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0327
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5410
 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):  0.00408 Pa (3.06E-005 mm Hg)
  Log Koa (Koawin est  ): 8.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000735 
       Octanol/air (Koa) model:  0.000119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0259 
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  0.00942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4108 E-12 cm3/molecule-sec
      Half-Life =    26.038 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.463E+004
      Log Koc:  4.737 

 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 = 2.058 (BCF = 114.2)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4814  hours   (200.6 days)
    Half-Life from Model Lake : 5.265E+004  hours   (2194 days)

 Removal In Wastewater Treatment:
    Total removal:              14.99  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.567           625          1000       
   Water     10.8            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  1.14            1.3e+004     0          
     Persistence Time: 2.3e+003 hr

Click to predict properties on the Chemicalize site


Advertisement