ChemSpider 2D Image | 7-(2-Amino-6-hexylcyclohexyl)heptanoic acid | C19H37NO2

7-(2-Amino-6-hexylcyclohexyl)heptanoic acid

  • Molecular FormulaC19H37NO2
  • Average mass311.503 Da
  • Monoisotopic mass311.282440 Da
  • ChemSpider ID114294

More details:






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

7-(2-Amino-6-hexylcyclohexyl)heptanoic acid [ACD/IUPAC Name]
7-(2-Amino-6-hexylcyclohexyl)heptansäure [German] [ACD/IUPAC Name]
Acide 7-(2-amino-6-hexylcyclohexyl)heptanoïque [French] [ACD/IUPAC Name]
Cyclohexaneheptanoic acid, 2-amino-6-hexyl- [ACD/Index Name]
119940-87-3 [RN]
2-(6'-Carboxyhexyl)-3-n-hexylcyclohexylamine
Ibi-P 05006
Ibi-P-05006

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

Density: 0.9±0.1 g/cm3
Boiling Point: 445.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±6.0 kJ/mol
Flash Point: 222.9±21.2 °C
Index of Refraction: 1.472
Molar Refractivity: 93.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 32.83
ACD/KOC (pH 5.5): 79.58
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 37.18
ACD/KOC (pH 7.4): 90.14
Polar Surface Area: 63 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 332.4±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-013  (Modified Grain method)
    Subcooled liquid VP: 4.09E-010 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):  0.105
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2093 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.198E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -6.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9342
   Biowin2 (Non-Linear Model)     :   0.8986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1982  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0962  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6403
   Biowin6 (MITI Non-Linear Model):   0.3654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8470
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.45E-008 Pa (4.09E-010 mm Hg)
  Log Koa (Koawin est  ): 10.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55 
       Octanol/air (Koa) model:  0.00526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1702 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.707 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    :  5146
      Log Koc:  3.711 

 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: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.366E+005  hours   (1.402E+004 days)
    Half-Life from Model Lake : 3.672E+006  hours   (1.53E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.273           3.42         1000       
   Water     23.1            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.89            3.24e+003    0          
     Persistence Time: 503 hr




                    

Click to predict properties on the Chemicalize site






Advertisement