ChemSpider 2D Image | 3-[(Cyclohexylcarbamoyl)amino]-N-(2-methoxyethyl)benzamide | C17H25N3O3

3-[(Cyclohexylcarbamoyl)amino]-N-(2-methoxyethyl)benzamide

  • Molecular FormulaC17H25N3O3
  • Average mass319.399 Da
  • Monoisotopic mass319.189606 Da
  • ChemSpider ID20712354

More details:






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

3-[(Cyclohexylcarbamoyl)amino]-N-(2-methoxyethyl)benzamid [German] [ACD/IUPAC Name]
3-[(Cyclohexylcarbamoyl)amino]-N-(2-methoxyethyl)benzamide [ACD/IUPAC Name]
3-[(Cyclohexylcarbamoyl)amino]-N-(2-méthoxyéthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-[[(cyclohexylamino)carbonyl]amino]-N-(2-methoxyethyl)- [ACD/Index Name]
(cyclohexylamino)-N-{3-[N-(2-methoxyethyl)carbamoyl]phenyl}carboxamide
3-(3-Cyclohexyl-ureido)-N-(2-methoxy-ethyl)-benzamide
3-(cyclohexylcarbamoylamino)-N-(2-methoxyethyl)benzamide
3-{[(cyclohexylamino)carbonyl]amino}-N-(2-methoxyethyl)benzamide
940478-44-4 [RN]
AGN-PC-01DFHU
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 493.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 252.0±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 88.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.88
ACD/KOC (pH 5.5): 376.83
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.88
ACD/KOC (pH 7.4): 376.82
Polar Surface Area: 79 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 274.8±5.0 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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-011  (Modified Grain method)
    Subcooled liquid VP: 6.82E-009 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):  87.85
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.430E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -15.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4583
   Biowin2 (Non-Linear Model)     :   0.0941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1332
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9590
 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):  9.09E-007 Pa (6.82E-009 mm Hg)
  Log Koa (Koawin est  ): 17.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3 
       Octanol/air (Koa) model:  1.27E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8196 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.94
      Log Koc:  1.461 

 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 = 1.132 (BCF = 13.54)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.26E+013  hours   (3.858E+012 days)
    Half-Life from Model Lake :  1.01E+015  hours   (4.209E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       1.86e-008       3.96         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

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