ChemSpider 2D Image | N-{4-[(Cyclohexylcarbamoyl)amino]phenyl}acetamide | C15H21N3O2

N-{4-[(Cyclohexylcarbamoyl)amino]phenyl}acetamide

  • Molecular FormulaC15H21N3O2
  • Average mass275.346 Da
  • Monoisotopic mass275.163391 Da
  • ChemSpider ID747116

More details:

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

Acetamide, N-[4-[[(cyclohexylamino)carbonyl]amino]phenyl]- [ACD/Index Name]
N-{4-[(Cyclohexylcarbamoyl)amino]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(Cyclohexylcarbamoyl)amino]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(Cyclohexylcarbamoyl)amino]phényl}acétamide [French] [ACD/IUPAC Name]
325996-13-2 [RN]
AC1LH0GJ
AC1Q1KXY
AGN-PC-0JX2O3
ARONIS008553
MFCD01114468
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40203507 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 474.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 177.2±26.7 °C
    Index of Refraction: 1.570
    Molar Refractivity: 77.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.51
    ACD/KOC (pH 5.5): 302.46
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 20.51
    ACD/KOC (pH 7.4): 302.53
    Polar Surface Area: 70 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 49.3±5.0 dyne/cm
    Molar Volume: 236.2±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-010  (Modified Grain method)
    Subcooled liquid VP: 5.34E-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):  113.4
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.077 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 :   9.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.997E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -13.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8266
   Biowin2 (Non-Linear Model)     :   0.8569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1640
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7537
 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):  7.12E-006 Pa (5.34E-008 mm Hg)
  Log Koa (Koawin est  ): 15.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.421 
       Octanol/air (Koa) model:  2.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5160 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.2
      Log Koc:  2.412 

 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 = 1.262 (BCF = 18.3)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.055E+012  hours   (4.395E+010 days)
    Half-Life from Model Lake : 1.151E+013  hours   (4.795E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       1.79e-007       6.04         1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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