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ChemSpider 2D Image | 3-(Dodecyloxy)propanoic acid | C15H30O3

3-(Dodecyloxy)propanoic acid

  • Molecular FormulaC15H30O3
  • Average mass258.397 Da
  • Monoisotopic mass258.219482 Da
  • ChemSpider ID250400

More details:

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

3-(Dodecyloxy)propanoic acid [ACD/IUPAC Name]
3-(Dodecyloxy)propansäure [German] [ACD/IUPAC Name]
Acide 3-(dodécyloxy)propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-(dodecyloxy)- [ACD/Index Name]
Propionic acid, 3-dodecyloxy-
3-dodecyloxypropanoic acid
6064-81-9 [RN]
611-21-2 [RN]

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

NSC139972 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 366.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.3±6.0 kJ/mol
Flash Point: 122.7±16.7 °C
Index of Refraction: 1.453
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 316.32
ACD/KOC (pH 5.5): 969.77
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 5.14
ACD/KOC (pH 7.4): 15.77
Polar Surface Area: 47 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 277.1±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-006  (Modified Grain method)
    Subcooled liquid VP: 7.94E-005 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):  1.858
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5219 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 :   1.92E-007  atm-m3/mole
   Group Method:   2.81E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.649E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -5.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4583
   Biowin2 (Non-Linear Model)     :   0.1675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2824  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1198  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7688
   Biowin6 (MITI Non-Linear Model):   0.8450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7062
 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):  0.0106 Pa (7.94E-005 mm Hg)
  Log Koa (Koawin est  ): 10.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000283 
       Octanol/air (Koa) model:  0.00507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.0222 
       Octanol/air (Koa) model:  0.289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6287 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  186.7
      Log Koc:  2.271 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.349E+004  hours   (1396 days)
    Half-Life from Model Lake : 3.655E+005  hours   (1.523E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       0.397           7.63         1000       
   Water     16.6            208          1000       
   Soil      64.6            416          1000       
   Sediment  18.4            1.87e+003    0          
     Persistence Time: 441 hr

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