ChemSpider 2D Image | CAI-1 | C13H26O2

CAI-1

  • Molecular FormulaC13H26O2
  • Average mass214.344 Da
  • Monoisotopic mass214.193283 Da
  • ChemSpider ID21378204

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-Hydroxy-4-tridecanon [German] [ACD/IUPAC Name]
(3S)-3-Hydroxy-4-tridecanone [ACD/IUPAC Name]
(3S)-3-Hydroxy-4-tridécanone [French] [ACD/IUPAC Name]
(S)-3-hydroxytridecan-4-one
1004296-82-5 [RN]
4-Tridecanone, 3-hydroxy-, (3S)- [ACD/Index Name]
CAI-1
V33V4UW6NJ
(S)-3-hydroxytridecan-4-one
Cholera Autoinducer 1: (3S)-3-Hydroxy-4-tridecanone
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 251.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.7±6.0 kJ/mol
Flash Point: 103.4±11.0 °C
Index of Refraction: 1.448
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1097.47
ACD/KOC (pH 5.5): 5222.92
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1097.47
ACD/KOC (pH 7.4): 5222.91
Polar Surface Area: 37 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 238.1±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000104 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):  41.04
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.691 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.271E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -2.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9195
   Biowin2 (Non-Linear Model)     :   0.9223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1613  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9148  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7482
   Biowin6 (MITI Non-Linear Model):   0.8787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  0.0139 Pa (0.000104 mm Hg)
  Log Koa (Koawin est  ): 6.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  5.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00775 
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  4.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9370 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.52
      Log Koc:  1.695 

 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 = 1.423 (BCF = 26.47)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000131 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.037  hours
    Half-Life from Model Lake :      210.4  hours   (8.768 days)

 Removal In Wastewater Treatment:
    Total removal:              36.25  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.80  percent
    Total to Air:                4.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21            10.7         1000       
   Water     19.5            360          1000       
   Soil      76.5            720          1000       
   Sediment  2.83            3.24e+003    0          
     Persistence Time: 451 hr

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