Found 116 results

Search term: MF = 'C_{21}H_{16}Cl_{2}N_{2}'
ChemSpider 2D Image | 3,11-Dichloro-7,8-dihydro-7,7-dimethyl-6H-quino(2,3,4-kl)acridine | C21H16Cl2N2

3,11-Dichloro-7,8-dihydro-7,7-dimethyl-6H-quino(2,3,4-kl)acridine

  • Molecular FormulaC21H16Cl2N2
  • Average mass367.271 Da
  • Monoisotopic mass366.069061 Da
  • ChemSpider ID135665

More details:

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

3,11-Dichlor-7,7-dimethyl-7,8-dihydro-6H-chinolino[2,3,4-kl]acridin [German] [ACD/IUPAC Name]
3,11-Dichloro-7,7-diméthyl-7,8-dihydro-6H-quinoléino[2,3,4-kl]acridine [French] [ACD/IUPAC Name]
3,11-Dichloro-7,7-dimethyl-7,8-dihydro-6H-quinolino[2,3,4-kl]acridine [ACD/IUPAC Name]
3,11-Dichloro-7,8-dihydro-7,7-dimethyl-6H-quino(2,3,4-kl)acridine
6H-Quino(2,3,4-kl)acridine, 3,11-dichloro-7,8-dihydro-7,7-dimethyl-
6H-Quino[2,3,4-kl]acridine, 3,11-dichloro-7,8-dihydro-7,7-dimethyl- [ACD/Index Name]
132934-43-1 [RN]
6H-QUINO(2,3,4-KL)ACRIDINE,3,11-DICHLORO-7,8-DIHYDRO-7,7-DIMETHYL-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 572.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 329.0±14.3 °C
Index of Refraction: 1.727
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 63677.65
ACD/KOC (pH 5.5): 95541.53
ACD/LogD (pH 7.4): 6.62
ACD/BCF (pH 7.4): 63719.89
ACD/KOC (pH 7.4): 95604.91
Polar Surface Area: 26 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 269.6±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-010  (Modified Grain method)
    Subcooled liquid VP: 2.54E-008 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):  0.0003254
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-012  atm-m3/mole
   Group Method:   1.99E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.757E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -9.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5240
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8132  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9944  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3618
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2780
 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):  3.39E-006 Pa (2.54E-008 mm Hg)
  Log Koa (Koawin est  ): 16.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  1.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0422 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.046E+006
      Log Koc:  6.956 

 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 = 4.671 (BCF = 4.686e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.638E+007  hours   (2.349E+006 days)
    Half-Life from Model Lake : 6.151E+008  hours   (2.563E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.000891        12.8         1000       
   Water     0.647           4.32e+003    1000       
   Soil      53.1            8.64e+003    1000       
   Sediment  46.2            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

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