ChemSpider 2D Image | TRIMETHYL-1,3-PENTANEDIOL | C8H18O2

TRIMETHYL-1,3-PENTANEDIOL

  • Molecular FormulaC8H18O2
  • Average mass146.227 Da
  • Monoisotopic mass146.130676 Da
  • ChemSpider ID8602

More details:






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

1,3-Pentanediol, 2,2,4-trimethyl- [ACD/Index Name]
144-19-4 [RN]
2,2,4-Trimethyl-1,3-pentandiol [German] [ACD/IUPAC Name]
2,2,4-Trimethyl-1,3-pentanediol [ACD/IUPAC Name]
2,2,4-Triméthyl-1,3-pentanediol [French] [ACD/IUPAC Name]
2,2,4-Trimethylpentane-1,3-diol
205-619-1 [EINECS]
TRIMETHYL-1,3-PENTANEDIOL
"TRIMETHYL-1,3-PENTANEDIOL"
[144-19-4]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:WT1X081P0L [DBID]
WT1X081P0L [DBID]
327220_ALDRICH [DBID]
AI3-02706 [DBID]
BRN 1698098 [DBID]
Caswell No. 893 [DBID]
EPA Pesticide Chemical Code 041002 [DBID]
HSDB 1136 [DBID]
MFCD00004681 [DBID]
NSC 6368 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 232.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.5±6.0 kJ/mol
Flash Point: 92.7±13.0 °C
Index of Refraction: 1.450
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.16
ACD/KOC (pH 5.5): 127.93
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.16
ACD/KOC (pH 7.4): 127.93
Polar Surface Area: 40 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 156.4±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) =  1.49
    Log Kow (Exper. database match) =  1.24
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00352  (Modified Grain method)
    MP  (exp database):  51.5 deg C
    BP  (exp database):  232 deg C
    VP  (exp database):  4.50E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00823 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6879
       log Kow used: 1.24 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.9e+004 mg/L (25 deg C)
        Exper. Ref:  FLICK,EW (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4462e+005 mg/L
    Wat Sol (Exper. database match) =  19000.00
       Exper. Ref:  FLICK,EW (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-007  atm-m3/mole
   Group Method:   1.07E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.846E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (exp database)
  Log Kaw used:  -4.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8115
   Biowin2 (Non-Linear Model)     :   0.8092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9838  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6167
   Biowin6 (MITI Non-Linear Model):   0.7348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1434
 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):  1.1 Pa (0.00823 mm Hg)
  Log Koa (Koawin est  ): 5.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-006 
       Octanol/air (Koa) model:  1.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.87E-005 
       Mackay model           :  0.000219 
       Octanol/air (Koa) model:  1.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6288 E-12 cm3/molecule-sec
      Half-Life =     0.607 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000159 (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 = 0.255 (BCF = 1.798)
       log Kow used: 1.24 (expkow database)

 Volatilization from Water:
    Henry LC:  7.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      990.1  hours   (41.25 days)
    Half-Life from Model Lake :  1.09E+004  hours   (454.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.51            14.6         1000       
   Water     40.6            360          1000       
   Soil      57.8            720          1000       
   Sediment  0.0866          3.24e+003    0          
     Persistence Time: 382 hr




                    

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