ChemSpider 2D Image | 4-Chloro-3-cyclohexyl-7-diethylamino-chromen-2-one | C19H24ClNO2

4-Chloro-3-cyclohexyl-7-diethylamino-chromen-2-one

  • Molecular FormulaC19H24ClNO2
  • Average mass333.852 Da
  • Monoisotopic mass333.149567 Da
  • ChemSpider ID1367182

More details:

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

2H-1-Benzopyran-2-one, 4-chloro-3-cyclohexyl-7-(diethylamino)- [ACD/Index Name]
4-Chlor-3-cyclohexyl-7-(diethylamino)-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Chloro-3-cyclohexyl-7-(diethylamino)-2H-chromen-2-one [ACD/IUPAC Name]
4-Chloro-3-cyclohexyl-7-(diéthylamino)-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-Chloro-3-cyclohexyl-7-diethylamino-chromen-2-one
131447-45-5 [RN]
4-chloro-3-cyclohexyl-7-(diethylamino)chromen-2-one
AC1LW9OG
AGN-PC-0K8L51
AKOS000588723
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11353491 [DBID]
BAS 00231879 [DBID]
ZINC02057055 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 489.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.6±28.7 °C
    Index of Refraction: 1.580
    Molar Refractivity: 92.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.40
    ACD/LogD (pH 5.5): 5.67
    ACD/BCF (pH 5.5): 12055.46
    ACD/KOC (pH 5.5): 29012.55
    ACD/LogD (pH 7.4): 5.67
    ACD/BCF (pH 7.4): 12085.79
    ACD/KOC (pH 7.4): 29085.53
    Polar Surface Area: 30 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 47.0±5.0 dyne/cm
    Molar Volume: 279.1±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-008  (Modified Grain method)
    Subcooled liquid VP: 6.17E-007 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):  0.06034
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60366 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -4.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4461
   Biowin2 (Non-Linear Model)     :   0.1508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1736  (months      )
   Biowin4 (Primary Survey Model) :   3.2064  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2143
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0356
 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):  8.23E-005 Pa (6.17E-007 mm Hg)
  Log Koa (Koawin est  ): 10.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0365 
       Octanol/air (Koa) model:  0.0144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.568 
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  0.535 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.8942 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.951950 E-17 cm3/molecule-sec
      Half-Life =     0.587 Days (at 7E11 mol/cm3)
      Half-Life =     14.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.654E+004
      Log Koc:  4.218 

 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 = 3.906 (BCF = 8054)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2683  hours   (111.8 days)
    Half-Life from Model Lake : 2.942E+004  hours   (1226 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.0158          1.31         1000       
   Water     3.07            1.44e+003    1000       
   Soil      38              2.88e+003    1000       
   Sediment  58.9            1.3e+004     0          
     Persistence Time: 3.77e+003 hr

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