ChemSpider 2D Image | N-(2-Furylmethyl)-2-(9H-xanthen-9-yl)acetamide | C20H17NO3

N-(2-Furylmethyl)-2-(9H-xanthen-9-yl)acetamide

  • Molecular FormulaC20H17NO3
  • Average mass319.354 Da
  • Monoisotopic mass319.120850 Da
  • ChemSpider ID1716172

More details:

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

9H-Xanthene-9-acetamide, N-(2-furanylmethyl)- [ACD/Index Name]
N-(2-Furylmethyl)-2-(9H-xanthen-9-yl)acetamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-(9H-xanthen-9-yl)acetamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-(9H-xanthén-9-yl)acétamide [French] [ACD/IUPAC Name]
346662-88-2 [RN]
AC1M55IR
AGN-PC-0KEGCR
CHEMBL1455448
HMS1554F19
MFCD01995825
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/14552044 [DBID]
BAS 04246149 [DBID]
MLS000112675 [DBID]
SMR000108585 [DBID]
TimTec1_007169 [DBID]
ZINC02999338 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 525.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.6±28.7 °C
    Index of Refraction: 1.605
    Molar Refractivity: 89.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 532.34
    ACD/KOC (pH 5.5): 3111.80
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 532.34
    ACD/KOC (pH 7.4): 3111.80
    Polar Surface Area: 51 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 260.6±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-010  (Modified Grain method)
    Subcooled liquid VP: 4.14E-008 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):  0.2864
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.720E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -10.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9922
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1583
   Biowin6 (MITI Non-Linear Model):   0.0694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6662
 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):  5.52E-006 Pa (4.14E-008 mm Hg)
  Log Koa (Koawin est  ): 14.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.543 
       Octanol/air (Koa) model:  34.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.2355 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.277E+005
      Log Koc:  5.967 

 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 = 2.373 (BCF = 236.1)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.155E+008  hours   (2.564E+007 days)
    Half-Life from Model Lake : 6.714E+009  hours   (2.798E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.000373        1.97         1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.53            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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