ChemSpider 2D Image | Neopentyl glycol | C5H12O2

Neopentyl glycol

  • Molecular FormulaC5H12O2
  • Average mass104.148 Da
  • Monoisotopic mass104.083733 Da
  • ChemSpider ID13835293

More details:



Featured data source



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

1,3-Propanediol, 2,2-dimethyl- [ACD/Index Name]
2,2-Dimethyl-1,3-propandiol [German] [ACD/IUPAC Name]
2,2-Dimethyl-1,3-propanediol [ACD/IUPAC Name]
2,2-Diméthyl-1,3-propanediol [French] [ACD/IUPAC Name]
2,2-dimethylpropane-1,3-diol
Neopentyl glycol [Wiki]
1,3-Dihydroxy-2,2-dimethylpropane
111109-35-4 [RN]
126-30-7 [RN]
2,2-Dimethyl-1,3 propanediol
More...

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

41510_FLUKA [DBID]
538256_ALDRICH [DBID]
AI3-05739 [DBID]
AIDS017551 [DBID]
AIDS-017551 [DBID]
BRN 0605291 [DBID]
CBDivE_004836 [DBID]
NSC 55836 [DBID]
NSC55836 [DBID]
NSC6366 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white solid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Incompatible with strong oxidizing agents, acetic anhydride, acidchlorides, moisture.Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-39 Alfa Aesar A10340
      41 Alfa Aesar A10340
      Danger Alfa Aesar A10340
      H318 Alfa Aesar A10340
      P280-P305+P351+P338-P310 Alfa Aesar A10340
      Safety glasses. Adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10340
      WARNING: Risk of serious damage to eyes. Alfa Aesar A10340
  • Gas Chromatography
    • Retention Index (Kovats):

      919 (estimated with error: 41) NIST Spectra mainlib_229084, replib_63566, replib_220909, replib_288454
      895 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 126307; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 209.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.9±6.0 kJ/mol
Flash Point: 107.2±0.0 °C
Index of Refraction: 1.445
Molar Refractivity: 28.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.05
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.05
Polar Surface Area: 40 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 106.1±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00249  (Modified Grain method)
    MP  (exp database):  130 deg C
    BP  (exp database):  208 deg C
    Subcooled liquid VP: 0.028 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):  8.253e+004
       log Kow used: 0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-007  atm-m3/mole
   Group Method:   1.90E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.135E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -4.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8315
   Biowin2 (Non-Linear Model)     :   0.8852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0768  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8029  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8918
   Biowin6 (MITI Non-Linear Model):   0.9440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6602
 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):  3.73 Pa (0.028 mm Hg)
  Log Koa (Koawin est  ): 5.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-007 
       Octanol/air (Koa) model:  2.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.9E-005 
       Mackay model           :  6.43E-005 
       Octanol/air (Koa) model:  2.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6563 E-12 cm3/molecule-sec
      Half-Life =     1.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.67E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1954  hours   (81.4 days)
    Half-Life from Model Lake :  2.14E+004  hours   (891.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.17            29.7         1000       
   Water     44.3            360          1000       
   Soil      53.4            720          1000       
   Sediment  0.0822          3.24e+003    0          
     Persistence Time: 395 hr




                    

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