ChemSpider 2D Image | FBA 140 | C14H17NO2

FBA 140

  • Molecular FormulaC14H17NO2
  • Average mass231.290 Da
  • Monoisotopic mass231.125931 Da
  • ChemSpider ID6783

More details:

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

193303 [Beilstein]
202-068-9 [EINECS]
2H-1-Benzopyran-2-one, 7- (diethylamino)-4-methyl- [ACD/Index Name]
2H-1-Benzopyran-2-one, 7-(diethylamino)-4-methyl- [ACD/Index Name]
7-(Diethylamino)-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-(Diethylamino)-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
7-(Diéthylamino)-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
91-44-1 [RN]
Coumarin 1
Coumarin, 7-(diethylamino)-4-methyl- [ACD/Index Name]
More...

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

1SFJ7F6R2C [DBID]
GN6370000 [DBID]
91-44-1/61968-71-6 [DBID]
AI3-18869 [DBID]
AIDS125105 [DBID]
AIDS-125105 [DBID]
BRN 0193303 [DBID]
C 47 [DBID]
CCRIS 5907 [DBID]
ChemDiv3_000065 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 391.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 152.0±17.4 °C
Index of Refraction: 1.574
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 201.24
ACD/KOC (pH 5.5): 1546.54
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 203.25
ACD/KOC (pH 7.4): 1561.99
Polar Surface Area: 30 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 206.1±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-005  (Modified Grain method)
    MP  (exp database):  72-75 deg C
    Subcooled liquid VP: 5.36E-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):  53.28
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -4.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6064
   Biowin2 (Non-Linear Model)     :   0.8293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5734  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4138
   Biowin6 (MITI Non-Linear Model):   0.2246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6135
 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):  0.00715 Pa (5.36E-005 mm Hg)
  Log Koa (Koawin est  ): 8.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00042 
       Octanol/air (Koa) model:  3.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0149 
       Mackay model           :  0.0325 
       Octanol/air (Koa) model:  0.00261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.3599 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 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): 0.0237 (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 = 1.779 (BCF = 60.16)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2921  hours   (121.7 days)
    Half-Life from Model Lake : 3.199E+004  hours   (1333 days)

 Removal In Wastewater Treatment:
    Total removal:               8.08  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0369          0.808        1000       
   Water     18.8            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.706           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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