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Search term: NRZJOTSUPLCYDJ (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 7-(Ethylamino)-6-methyl-4-(trifluoromethyl)-2H-chromen-2-one | C13H12F3NO2

7-(Ethylamino)-6-methyl-4-(trifluoromethyl)-2H-chromen-2-one

  • Molecular FormulaC13H12F3NO2
  • Average mass271.235 Da
  • Monoisotopic mass271.082001 Da
  • ChemSpider ID65653

More details:






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

259-828-8 [EINECS]
2H-1-Benzopyran-2-one, 7- (ethylamino)-6-methyl-4-(trifluoromethyl)-
2H-1-Benzopyran-2-one, 7-(ethylamino)-6-methyl-4-(trifluoromethyl)- [ACD/Index Name]
7-(Ethylamino)-6-methyl-4-(trifluormethyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-(Ethylamino)-6-methyl-4-(trifluoromethyl)-2H-chromen-2-one [ACD/IUPAC Name]
7-(Éthylamino)-6-méthyl-4-(trifluorométhyl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
[55804-70-1]
55804-70-1 [RN]
7-(ethylamino)-6-methyl-4-(trifluoromethyl)-2-benzopyrone
7-(ethylamino)-6-methyl-4-(trifluoromethyl)chromen-2-one
More...

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

AIDS016670 [DBID]
AIDS-016670 [DBID]
BIM-0005339.P001 [DBID]
CBMicro_005437 [DBID]
NCI60_002991 [DBID]
NSC 338966 [DBID]
NSC338966 [DBID]
ZINC00266374 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 338.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 158.5±27.9 °C
Index of Refraction: 1.548
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 162.10
ACD/KOC (pH 5.5): 1328.40
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.14
ACD/KOC (pH 7.4): 1328.77
Polar Surface Area: 38 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 200.4±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-005  (Modified Grain method)
    Subcooled liquid VP: 8.98E-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):  37.1
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -5.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0931
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0172  (months      )
   Biowin4 (Primary Survey Model) :   3.2341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2573
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0404
 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):  0.012 Pa (8.98E-005 mm Hg)
  Log Koa (Koawin est  ): 8.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000251 
       Octanol/air (Koa) model:  8.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00897 
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.00675 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.8086 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.550 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): 0.0143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1275
      Log Koc:  3.106 

 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 = 1.721 (BCF = 52.63)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9891  hours   (412.1 days)
    Half-Life from Model Lake :  1.08E+005  hours   (4502 days)

 Removal In Wastewater Treatment:
    Total removal:               7.08  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.066           2.51         1000       
   Water     14.9            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.524           1.3e+004     0          
     Persistence Time: 1.63e+003 hr




                    

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