ChemSpider 2D Image | Coumarin 2 | C13H15NO2

Coumarin 2

  • Molecular FormulaC13H15NO2
  • Average mass217.264 Da
  • Monoisotopic mass217.110275 Da
  • ChemSpider ID87521

More details:

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

247-446-4 [EINECS]
26078-25-1 [RN]
2H-1-Benzopyran-2-one, 7- (ethylamino)-4,6-dimethyl-
2H-1-Benzopyran-2-one, 7-(ethylamino)-4,6-dimethyl- [ACD/Index Name]
7-(Ethylamino)-4,6-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-(Ethylamino)-4,6-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
7-(Éthylamino)-4,6-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-(ethylamino)-4,6-dimethylchromen-2-one
7-Ethylamino-4,6-dimethylcoumarin
Coumarin 2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS125980 [DBID]
AIDS-125980 [DBID]
BAS 00260293 [DBID]
CCRIS 4958 [DBID]
MFCD00006860 [DBID]
NSC 93963 [DBID]
NSC93963 [DBID]
ZINC00266372 [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: 384.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.3±27.9 °C
Index of Refraction: 1.594
Molar Refractivity: 63.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 70.83
ACD/KOC (pH 5.5): 734.16
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 70.94
ACD/KOC (pH 7.4): 735.36
Polar Surface Area: 38 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 187.3±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-006  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  166.3
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  237.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -6.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6392
   Biowin2 (Non-Linear Model)     :   0.9354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3661
   Biowin6 (MITI Non-Linear Model):   0.1850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0392
 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):  0.00763 Pa (5.72E-005 mm Hg)
  Log Koa (Koawin est  ): 9.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000393 
       Octanol/air (Koa) model:  0.00026 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  0.0204 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2442 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.422 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  289.4
      Log Koc:  2.462 

 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 = 1.401 (BCF = 25.19)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.96E+004  hours   (2900 days)
    Half-Life from Model Lake : 7.594E+005  hours   (3.164E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.0361          1.18         1000       
   Water     18.6            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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