ChemSpider 2D Image | 7-[(Cyclohexylcarbamoyl)amino]heptanoic acid | C14H26N2O3

7-[(Cyclohexylcarbamoyl)amino]heptanoic acid

  • Molecular FormulaC14H26N2O3
  • Average mass270.368 Da
  • Monoisotopic mass270.194336 Da
  • ChemSpider ID4925686

More details:






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

7-[(Cyclohexylcarbamoyl)amino]heptanoic acid [ACD/IUPAC Name]
7-[(Cyclohexylcarbamoyl)amino]heptansäure [German] [ACD/IUPAC Name]
7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID
Acide 7-[(cyclohexylcarbamoyl)amino]heptanoïque [French] [ACD/IUPAC Name]
Heptanoic acid, 7-[[(cyclohexylamino)carbonyl]amino]- [ACD/Index Name]
4-(3-CYCLOHEXYLURIEDO)-HEPTANOIC ACID
NC7

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

Density: 1.1±0.1 g/cm3
Boiling Point: 507.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.1±6.0 kJ/mol
Flash Point: 260.6±24.3 °C
Index of Refraction: 1.507
Molar Refractivity: 73.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 6.25
ACD/KOC (pH 5.5): 76.16
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.22
Polar Surface Area: 78 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 248.4±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-006 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):  24.76
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1338.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.319E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -11.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6915
   Biowin2 (Non-Linear Model)     :   0.4533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9663  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8432  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4965
   Biowin6 (MITI Non-Linear Model):   0.3740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6182
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 14.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  140 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8428 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.88
      Log Koc:  1.886 

 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: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.814E+009  hours   (4.089E+008 days)
    Half-Life from Model Lake : 1.071E+011  hours   (4.461E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       3.53e-006       7.82         1000       
   Water     16.3            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.546           3.24e+003    0          
     Persistence Time: 782 hr




                    

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