ChemSpider 2D Image | coumarin 481 | C14H14F3NO2

coumarin 481

  • Molecular FormulaC14H14F3NO2
  • Average mass285.262 Da
  • Monoisotopic mass285.097656 Da
  • ChemSpider ID85299

More details:

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

255-593-0 [EINECS]
2H-1-Benzopyran-2-one, 7-(diethylamino)-4-(trifluoromethyl)- [ACD/Index Name]
41934-47-8 [RN]
7-(Diethylamino)-4-(trifluormethyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-(Diethylamino)-4-(trifluoromethyl)-2H-chromen-2-one [ACD/IUPAC Name]
7-(Diéthylamino)-4-(trifluorométhyl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-(diethylamino)-4-(trifluoromethyl)coumarin
coumarin 481
[41934-47-8] [RN]
3653638 [Beilstein]
More...

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

CBDivE_008388 [DBID]
CCRIS 4962 [DBID]
ZINC00057269 [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: 352.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.1±27.9 °C
Index of Refraction: 1.534
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 270.61
ACD/KOC (pH 5.5): 1916.28
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 271.07
ACD/KOC (pH 7.4): 1919.55
Polar Surface Area: 30 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 219.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-005  (Modified Grain method)
    Subcooled liquid VP: 8.41E-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):  11.74
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.773E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -4.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0602
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9412  (months      )
   Biowin4 (Primary Survey Model) :   3.1027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3050
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5339
 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):  0.0112 Pa (8.41E-005 mm Hg)
  Log Koa (Koawin est  ): 7.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000268 
       Octanol/air (Koa) model:  1.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00957 
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.000872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.9243 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1851
      Log Koc:  3.267 

 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 = 2.099 (BCF = 125.7)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      413.8  hours   (17.24 days)
    Half-Life from Model Lake :       4655  hours   (194 days)

 Removal In Wastewater Treatment:
    Total removal:              16.73  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.41  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0381          1.27         1000       
   Water     14.1            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  1.73            1.3e+004     0          
     Persistence Time: 1.6e+003 hr

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