ChemSpider 2D Image | MFCD00093340 | C23H41NO2

MFCD00093340

  • Molecular FormulaC23H41NO2
  • Average mass363.577 Da
  • Monoisotopic mass363.313721 Da
  • ChemSpider ID3484577

More details:

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

2-Furancarboxamide, N-octadecyl- [ACD/Index Name]
MFCD00093340
N-Octadecyl-2-furamid [German] [ACD/IUPAC Name]
N-Octadecyl-2-furamide [ACD/IUPAC Name]
N-Octadécyl-2-furamide [French] [ACD/IUPAC Name]
N-OCTADECYLFURAN-2-CARBOXAMIDE
Octadecylfurfurylamide

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

Density: 0.9±0.1 g/cm3
Boiling Point: 499.5±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.9±21.2 °C
Index of Refraction: 1.476
Molar Refractivity: 110.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.15
ACD/LogD (pH 5.5): 8.83
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1515111.88
ACD/LogD (pH 7.4): 8.83
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1515111.88
Polar Surface Area: 42 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 393.2±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) =  8.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-010  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  0.0002002
       log Kow used: 8.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00033078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.258E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.67  (KowWin est)
  Log Kaw used:  -4.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8930
   Biowin2 (Non-Linear Model)     :   0.9153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7977  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6222
   Biowin6 (MITI Non-Linear Model):   0.6448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0264
 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):  9.79E-006 Pa (7.34E-008 mm Hg)
  Log Koa (Koawin est  ): 13.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  4.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.6414 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.342E+006
      Log Koc:  6.128 

 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 = 1.016 (BCF = 10.37)
       log Kow used: 8.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1866  hours   (77.74 days)
    Half-Life from Model Lake : 2.051E+004  hours   (854.7 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0457          3.69         1000       
   Water     1.86            900          1000       
   Soil      29.9            1.8e+003     1000       
   Sediment  68.2            8.1e+003     0          
     Persistence Time: 3.22e+003 hr

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