ChemSpider 2D Image | 1,10-Decanediol | C10H22O2

1,10-Decanediol

  • Molecular FormulaC10H22O2
  • Average mass174.281 Da
  • Monoisotopic mass174.161987 Da
  • ChemSpider ID34095

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

1,10-Decandiol [German] [ACD/IUPAC Name]
1,10-Decanediol [ACD/Index Name] [ACD/IUPAC Name]
1,10-Décanediol [French] [ACD/IUPAC Name]
112-47-0 [RN]
203-975-2 [EINECS]
decane-1,10-diol
"1,10-DECANEDIOL"|"DECANE-1,10-DIOL"
[112-47-0]
1, 10-Decamethylenediol
1, 6-Bis(2-hydroxyethyl)hexane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5I577UDK52 [DBID]
30580_FLUKA [DBID]
AI3-09208 [DBID]
BRN 1698975 [DBID]
D1203_ALDRICH [DBID]
MFCD00004749 [DBID]
NSC 17165 [DBID]
NSC17165 [DBID]
UNII:5I577UDK52 [DBID]
UNII-5I577UDK52 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with oxidizing agents, acid chlorides,acid anhydrides, chloroformates, reducing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13923
      IRRITANT Matrix Scientific 093513
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1501 (estimated with error: 41) NIST Spectra mainlib_186161, replib_62319, replib_69633, replib_228580
    • Retention Index (Normal Alkane):

      1524.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 112470; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      1518 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 112470; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 305.4±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 63.3±6.0 kJ/mol
Flash Point: 141.7±13.6 °C
Index of Refraction: 1.458
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.03
ACD/KOC (pH 5.5): 275.86
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.03
ACD/KOC (pH 7.4): 275.86
Polar Surface Area: 40 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 188.6±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-005  (Modified Grain method)
    MP  (exp database):  74 deg C
    Subcooled liquid VP: 7.37E-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):  274
       log Kow used: 2.73 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1400 mg/L (40 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2102.7 mg/L
    Wat Sol (Exper. database match) =  1400.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-006  atm-m3/mole
   Group Method:   8.88E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.118E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -4.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9820
   Biowin2 (Non-Linear Model)     :   0.9410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1340  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8552  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0101
   Biowin6 (MITI Non-Linear Model):   0.9781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3615
 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):  0.00983 Pa (7.37E-005 mm Hg)
  Log Koa (Koawin est  ): 7.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000305 
       Octanol/air (Koa) model:  2.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  0.000205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6261 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.401 (BCF = 25.2)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      614.8  hours   (25.62 days)
    Half-Life from Model Lake :       6818  hours   (284.1 days)

 Removal In Wastewater Treatment:
    Total removal:               4.02  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             13.1         1000       
   Water     25.7            360          1000       
   Soil      72.9            720          1000       
   Sediment  0.264           3.24e+003    0          
     Persistence Time: 466 hr




                    

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