ChemSpider 2D Image | Coumarin, 4-chloro-7-diethylamino- | C13H14ClNO2

Coumarin, 4-chloro-7-diethylamino-

  • Molecular FormulaC13H14ClNO2
  • Average mass251.709 Da
  • Monoisotopic mass251.071304 Da
  • ChemSpider ID128445

More details:

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

2H-1-Benzopyran-2-one, 4-chloro-7-(diethylamino)- [ACD/Index Name]
4-Chlor-7-(diethylamino)-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Chloro-7-(diethylamino)-2H-chromen-2-one [ACD/IUPAC Name]
4-Chloro-7-(diéthylamino)-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-Chloro-7-diethylamino-chromen-2-one
Coumarin, 4-chloro-7-diethylamino-
131447-40-0 [RN]
2H-1-Benzopyran-2-one,4-chloro-7-(diethylamino)-
4-chloro-7-(diethylamino)chromen-2-one
4-Chloro-7-diethylaminocoumarin
More...

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

BAS 00140038 [DBID]
MLS000529222 [DBID]
SMR000121697 [DBID]
ZINC02885421 [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: 409.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 201.1±28.7 °C
Index of Refraction: 1.589
Molar Refractivity: 67.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 248.09
ACD/KOC (pH 5.5): 1800.56
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 248.62
ACD/KOC (pH 7.4): 1804.35
Polar Surface Area: 30 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 199.9±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-006  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  45.88
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.316 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 :   1.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.061E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -5.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4852
   Biowin2 (Non-Linear Model)     :   0.3631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3538
   Biowin6 (MITI Non-Linear Model):   0.0768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5486
 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):  0.00519 Pa (3.89E-005 mm Hg)
  Log Koa (Koawin est  ): 8.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000578 
       Octanol/air (Koa) model:  6.19E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0205 
       Mackay model           :  0.0442 
       Octanol/air (Koa) model:  0.00493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.1960 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.772 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.300300 E-17 cm3/molecule-sec
      Half-Life =     3.816 Days (at 7E11 mol/cm3)
      Half-Life =     91.588 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  420.1
      Log Koc:  2.623 

 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 = 1.737 (BCF = 54.57)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6637  hours   (276.5 days)
    Half-Life from Model Lake : 7.253E+004  hours   (3022 days)

 Removal In Wastewater Treatment:
    Total removal:               7.31  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.0654          1.52         1000       
   Water     18.6            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.61            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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