ChemSpider 2D Image | 2-[(Diethylamino)methyl]-5-phenyl-3-furoic acid | C16H19NO3

2-[(Diethylamino)methyl]-5-phenyl-3-furoic acid

  • Molecular FormulaC16H19NO3
  • Average mass273.327 Da
  • Monoisotopic mass273.136505 Da
  • ChemSpider ID738262

More details:

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

2-[(Diethylamino)methyl]-5-phenyl-3-furoesäure [German] [ACD/IUPAC Name]
2-[(Diethylamino)methyl]-5-phenyl-3-furoic acid [ACD/IUPAC Name]
2-[(DIETHYLAMINO)METHYL]-5-PHENYLFURAN-3-CARBOXYLIC ACID
2-Diethylaminomethyl-5-phenyl-furan-3-carboxylic acid
3-Furancarboxylic acid, 2-[(diethylamino)methyl]-5-phenyl- [ACD/Index Name]
430460-31-4 [RN]
Acide 2-[(diéthylamino)méthyl]-5-phényl-3-furoïque [French] [ACD/IUPAC Name]
2-((diethylamino)methyl)-5-phenylfuran-3-carboxylic acid
2-[(diethylazaniumyl)methyl]-5-phenylfuran-3-carboxylate
2-Cyclopropyl-phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02737948 [DBID]
BAS 03269080 [DBID]
ZINC00376459 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 394.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 192.3±27.9 °C
Index of Refraction: 1.558
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.77
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.79
Polar Surface Area: 54 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 239.6±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-007  (Modified Grain method)
    Subcooled liquid VP: 3.33E-006 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):  11.11
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.178 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.111E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -9.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7171
   Biowin2 (Non-Linear Model)     :   0.7551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1780  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2844
   Biowin6 (MITI Non-Linear Model):   0.0940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4421
 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):  0.000444 Pa (3.33E-006 mm Hg)
  Log Koa (Koawin est  ): 13.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00676 
       Octanol/air (Koa) model:  4.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.196 
       Mackay model           :  0.351 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.6854 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4280
      Log Koc:  3.631 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.208E+008  hours   (5.035E+006 days)
    Half-Life from Model Lake : 1.318E+009  hours   (5.493E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       7.66e-005       2.14         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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