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ChemSpider 2D Image | 9-Chloro-7-methyl-3-acridinecarbonitrile | C15H9ClN2

9-Chloro-7-methyl-3-acridinecarbonitrile

  • Molecular FormulaC15H9ClN2
  • Average mass252.698 Da
  • Monoisotopic mass252.045425 Da
  • ChemSpider ID42192

More details:

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

3-Acridinecarbonitrile, 9-chloro-7-methyl- [ACD/Index Name]
9-Chlor-7-methyl-3-acridincarbonitril [German] [ACD/IUPAC Name]
9-Chloro-7-methyl-3-acridinecarbonitrile [ACD/IUPAC Name]
9-Chloro-7-méthyl-3-acridinecarbonitrile [French] [ACD/IUPAC Name]
3-ACRIDINECARBONITRILE,9-CHLORO-7-METHYL-
64011-90-1 [RN]
9-Chloro-7-methylacridine-3-carbonitrile

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

NSC25179 [DBID]
USAF A-14718 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 464.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 235.0±23.2 °C
Index of Refraction: 1.713
Molar Refractivity: 73.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1090.81
ACD/KOC (pH 5.5): 5199.70
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1091.19
ACD/KOC (pH 7.4): 5201.49
Polar Surface Area: 37 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 188.0±5.0 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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-007  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  0.3303
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-010  atm-m3/mole
   Group Method:   3.01E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.893E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -7.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8065
   Biowin2 (Non-Linear Model)     :   0.9325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1289
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5105
 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):  0.000604 Pa (4.53E-006 mm Hg)
  Log Koa (Koawin est  ): 11.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00497 
       Octanol/air (Koa) model:  0.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5255 E-12 cm3/molecule-sec
      Half-Life =     3.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.308E+004
      Log Koc:  4.520 

 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 = 2.424 (BCF = 265.6)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.092E+005  hours   (1.288E+004 days)
    Half-Life from Model Lake : 3.373E+006  hours   (1.406E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.0257          72.8         1000       
   Water     11              900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  2.97            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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