ChemSpider 2D Image | MFCD00222777 | C26H43N3O4

MFCD00222777

  • Molecular FormulaC26H43N3O4
  • Average mass461.637 Da
  • Monoisotopic mass461.325348 Da
  • ChemSpider ID3631493

More details:

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

1-(3-NITRO-BENZOYL)-3-OCTADECYL-UREA
3-Nitro-N-(octadecylcarbamoyl)benzamid [German] [ACD/IUPAC Name]
3-Nitro-N-(octadecylcarbamoyl)benzamide [ACD/IUPAC Name]
3-Nitro-N-(octadécylcarbamoyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-nitro-N-[(octadecylamino)carbonyl]- [ACD/Index Name]
MFCD00222777

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.512
Molar Refractivity: 133.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 10.21
ACD/LogD (pH 5.5): 9.52
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3587649.75
ACD/LogD (pH 7.4): 9.51
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3543487.00
Polar Surface Area: 104 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 444.7±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) =  9.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-015  (Modified Grain method)
    Subcooled liquid VP: 1.29E-012 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):  3.746e-006
       log Kow used: 9.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6165e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.351E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.53  (KowWin est)
  Log Kaw used:  -9.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3312
   Biowin2 (Non-Linear Model)     :   0.0146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3077  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0245
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2848
 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):  1.72E-010 Pa (1.29E-012 mm Hg)
  Log Koa (Koawin est  ): 18.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+004 
       Octanol/air (Koa) model:  8.89E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4441 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.881E+006
      Log Koc:  6.274 

 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: 9.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.493E+007  hours   (2.289E+006 days)
    Half-Life from Model Lake : 5.993E+008  hours   (2.497E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0832          8.72         1000       
   Water     1.8             900          1000       
   Soil      31.7            1.8e+003     1000       
   Sediment  66.4            8.1e+003     0          
     Persistence Time: 3.35e+003 hr

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