ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-3-furamide | C15H15NO4

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-3-furamide

  • Molecular FormulaC15H15NO4
  • Average mass273.284 Da
  • Monoisotopic mass273.100098 Da
  • ChemSpider ID611434

More details:






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

3-Furancarboxamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-3-furamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-3-furamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2,5-diméthyl-3-furamide [French] [ACD/IUPAC Name]
2,5-Dimethyl-furan-3-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide
299920-97-1 [RN]
AC1LDU9K
AGN-PC-0JV5A4
CHEMBL1450778
MFCD01926163
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2150/0090311 [DBID]
AG-205/13459280 [DBID]
BAS 04307907 [DBID]
EU-0085602 [DBID]
MLS000062561 [DBID]
SDCCGMLS-0026882.P002 [DBID]
SMR000071571 [DBID]
ZINC00082580 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 344.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 162.3±27.9 °C
Index of Refraction: 1.609
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.75
ACD/KOC (pH 5.5): 602.88
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.75
ACD/KOC (pH 7.4): 602.89
Polar Surface Area: 61 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 212.6±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-008  (Modified Grain method)
    Subcooled liquid VP: 8.4E-007 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):  31.52
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.054E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -10.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2007
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5714
   Biowin6 (MITI Non-Linear Model):   0.4342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7411
 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):  0.000112 Pa (8.4E-007 mm Hg)
  Log Koa (Koawin est  ): 13.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  4.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.492 
       Mackay model           :  0.682 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.3694 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.587 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  302.8
      Log Koc:  2.481 

 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 = 1.774 (BCF = 59.49)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.227E+008  hours   (1.761E+007 days)
    Half-Life from Model Lake : 4.611E+009  hours   (1.921E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       3.99e-005       1.37         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.447           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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