ChemSpider 2D Image | (1R,3S)-3-{[3-(Dodecyloxy)propyl]carbamoyl}-1,2,2-trimethylcyclopentanecarboxylic acid | C25H47NO4

(1R,3S)-3-{[3-(Dodecyloxy)propyl]carbamoyl}-1,2,2-trimethylcyclopentanecarboxylic acid

  • Molecular FormulaC25H47NO4
  • Average mass425.645 Da
  • Monoisotopic mass425.350494 Da
  • ChemSpider ID2313667

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,3S)-3-{[3-(Dodecyloxy)propyl]carbamoyl}-1,2,2-trimethylcyclopentancarbonsäure [German] [ACD/IUPAC Name]
(1R,3S)-3-{[3-(Dodecyloxy)propyl]carbamoyl}-1,2,2-trimethylcyclopentanecarboxylic acid [ACD/IUPAC Name]
Acide (1R,3S)-3-{[3-(dodécyloxy)propyl]carbamoyl}-1,2,2-triméthylcyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 3-[[[3-(dodecyloxy)propyl]amino]carbonyl]-1,2,2-trimethyl-, (1R,3S)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 573.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 93.9±6.0 kJ/mol
Flash Point: 300.5±30.1 °C
Index of Refraction: 1.475
Molar Refractivity: 122.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 13268.31
ACD/KOC (pH 5.5): 18599.70
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 213.44
ACD/KOC (pH 7.4): 299.20
Polar Surface Area: 76 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 435.3±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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-012  (Modified Grain method)
    Subcooled liquid VP: 9.8E-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):  0.001486
       log Kow used: 7.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11981 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 :   2.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.794E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.21  (KowWin est)
  Log Kaw used:  -10.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2210
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7771  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6357
   Biowin6 (MITI Non-Linear Model):   0.3505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9435
 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):  1.31E-007 Pa (9.8E-010 mm Hg)
  Log Koa (Koawin est  ): 18.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23 
       Octanol/air (Koa) model:  3.58E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0904 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.82E+004
      Log Koc:  4.260 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.441E+009  hours   (1.85E+008 days)
    Half-Life from Model Lake : 4.845E+010  hours   (2.019E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0013          5.03         1000       
   Water     1.71            900          1000       
   Soil      40.6            1.8e+003     1000       
   Sediment  57.7            8.1e+003     0          
     Persistence Time: 4.01e+003 hr

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