ChemSpider 2D Image | 2-(Diethylamino)-7-ethoxychromone | C15H19NO3

2-(Diethylamino)-7-ethoxychromone

  • Molecular FormulaC15H19NO3
  • Average mass261.316 Da
  • Monoisotopic mass261.136505 Da
  • ChemSpider ID116184

More details:

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

2-(Diethylamino)-7-ethoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(Diethylamino)-7-ethoxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(Diéthylamino)-7-éthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-(Diethylamino)-7-ethoxychromone
4H-1-Benzopyran-4-one, 2-(diethylamino)-7-ethoxy- [ACD/Index Name]
131942-55-7 [RN]
2-(DIETHYLAMINO)-7-ETHOXYCHROMEN-4-ONE
2-Deaec

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

Density: 1.1±0.1 g/cm3
Boiling Point: 377.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 182.1±27.9 °C
Index of Refraction: 1.560
Molar Refractivity: 73.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.38
ACD/KOC (pH 5.5): 669.41
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.80
ACD/KOC (pH 7.4): 673.90
Polar Surface Area: 39 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 227.3±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-006  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  1355
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.42 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -7.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6885
   Biowin2 (Non-Linear Model)     :   0.7537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2282  (months      )
   Biowin4 (Primary Survey Model) :   3.3147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5384
   Biowin6 (MITI Non-Linear Model):   0.3444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7952
 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):  0.00632 Pa (4.74E-005 mm Hg)
  Log Koa (Koawin est  ): 9.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000475 
       Octanol/air (Koa) model:  0.000944 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0169 
       Mackay model           :  0.0366 
       Octanol/air (Koa) model:  0.0702 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.1294 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.993 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  401
      Log Koc:  2.603 

 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 = 0.432 (BCF = 2.702)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.097E+005  hours   (1.707E+004 days)
    Half-Life from Model Lake :  4.47E+006  hours   (1.862E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.00904         0.812        1000       
   Water     15.9            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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