ChemSpider 2D Image | 7-{3-[(3R)-3-Cyclohexyl-3-hydroxypropyl]-2-oxo-4-imidazolidinyl}heptanoic acid | C19H34N2O4

7-{3-[(3R)-3-Cyclohexyl-3-hydroxypropyl]-2-oxo-4-imidazolidinyl}heptanoic acid

  • Molecular FormulaC19H34N2O4
  • Average mass354.484 Da
  • Monoisotopic mass354.251862 Da
  • ChemSpider ID112702

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

4-Imidazolidineheptanoic acid, 3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-oxo- [ACD/Index Name]
7-{3-[(3R)-3-Cyclohexyl-3-hydroxypropyl]-2-oxo-4-imidazolidinyl}heptanoic acid [ACD/IUPAC Name]
7-{3-[(3R)-3-Cyclohexyl-3-hydroxypropyl]-2-oxo-4-imidazolidinyl}heptansäure [German] [ACD/IUPAC Name]
Acide 7-{3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-oxo-4-imidazolidinyl}heptanoïque [French] [ACD/IUPAC Name]
5-(6-Carboxyhexyl)-1-(3-cyclohexane-3-hydroxypropyl)-5-deoxyhydantoin
5-Cchph
7-{3-[(3R)-3-CYCLOHEXYL-3-HYDROXYPROPYL]-2-OXOIMIDAZOLIDIN-4-YL}HEPTANOIC ACID
98350-46-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 610.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.0±6.0 kJ/mol
Flash Point: 323.0±26.8 °C
Index of Refraction: 1.514
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 17.71
ACD/KOC (pH 5.5): 161.35
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.59
Polar Surface Area: 90 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 319.1±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-014  (Modified Grain method)
    Subcooled liquid VP: 1.3E-011 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):  3.262
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -15.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8102
   Biowin2 (Non-Linear Model)     :   0.4343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9404  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4877
   Biowin6 (MITI Non-Linear Model):   0.2548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5565
 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):  1.73E-009 Pa (1.3E-011 mm Hg)
  Log Koa (Koawin est  ): 19.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+003 
       Octanol/air (Koa) model:  3.59E+006 
   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 =  48.3740 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.653 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    :  301.2
      Log Koc:  2.479 

 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: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.021E+014  hours   (4.253E+012 days)
    Half-Life from Model Lake : 1.113E+015  hours   (4.639E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       1.94e-005       5.31         1000       
   Water     15.8            360          1000       
   Soil      82.8            720          1000       
   Sediment  1.34            3.24e+003    0          
     Persistence Time: 791 hr

Click to predict properties on the Chemicalize site


Advertisement