ChemSpider 2D Image | 8-Chloro-5-(4-chlorophenyl)-5H-indeno[1,2-d]pyrimidine | C17H10Cl2N2

8-Chloro-5-(4-chlorophenyl)-5H-indeno[1,2-d]pyrimidine

  • Molecular FormulaC17H10Cl2N2
  • Average mass313.181 Da
  • Monoisotopic mass312.022095 Da
  • ChemSpider ID118132

More details:

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

5H-Indeno(1,2-d)pyrimidine, 8-chloro-5-(4-chlorophenyl)-
5H-Indeno[1,2-d]pyrimidine, 8-chloro-5-(4-chlorophenyl)- [ACD/Index Name]
8-Chlor-5-(4-chlorphenyl)-5H-indeno[1,2-d]pyrimidin [German] [ACD/IUPAC Name]
8-Chloro-5-(4-chlorophenyl)-5H-indeno[1,2-d]pyrimidine [ACD/IUPAC Name]
8-Chloro-5-(4-chlorophényl)-5H-indéno[1,2-d]pyrimidine [French] [ACD/IUPAC Name]
112959-07-6 [RN]
5H-Indeno[1,2-d]pyrimidine, 8-chloro-5-(4-chlorophenyl)- (9CI)
5H-INDENO[1,2-D]PYRIMIDINE,8-CHLORO-5-(4-CHLOROPHENYL)-
8-Chloro-5-(4-chlorophenyl)-5H-indeno(1,2)pyrimidine
8-Chloro-5-(4-chloro-phenyl)-5H-indeno[1,2-d]pyrimidine(LY 113174)

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

LY 113174 [DBID]
LY-113174 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 458.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 263.3±14.3 °C
Index of Refraction: 1.680
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3732.40
ACD/KOC (pH 5.5): 12543.51
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3732.52
ACD/KOC (pH 7.4): 12543.93
Polar Surface Area: 26 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 222.9±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-008  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  0.09354
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.819E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -6.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2883
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0190  (months      )
   Biowin4 (Primary Survey Model) :   2.9967  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1430
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9087
 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):  0.000221 Pa (1.66E-006 mm Hg)
  Log Koa (Koawin est  ): 11.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.0594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.329 
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  0.826 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1032 E-12 cm3/molecule-sec
      Half-Life =     1.753 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.264E+005
      Log Koc:  5.102 

 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 = 2.844 (BCF = 698.5)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.577E+005  hours   (1.074E+004 days)
    Half-Life from Model Lake : 2.812E+006  hours   (1.172E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.0265          42.1         1000       
   Water     7.6             1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  9.45            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

Click to predict properties on the Chemicalize site


Advertisement