ChemSpider 2D Image | Trimethylolethane | C5H12O3

Trimethylolethane

  • Molecular FormulaC5H12O3
  • Average mass120.147 Da
  • Monoisotopic mass120.078644 Da
  • ChemSpider ID6256

More details:






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

1,1,1-tris(hydroxymethyl)ethane
1,3-Propanediol, 2- (hydroxymethyl)-2-methyl-
1,3-Propanediol, 2-(hydroxymethyl)-2-methyl- [ACD/Index Name]
2-(Hydroxymethyl)-2-methyl-1,3-propandiol [German] [ACD/IUPAC Name]
2-(Hydroxymethyl)-2-methyl-1,3-propanediol [ACD/IUPAC Name]
2-(Hydroxyméthyl)-2-méthyl-1,3-propanediol [French] [ACD/IUPAC Name]
2-(hydroxymethyl)-2-methylpropane-1,3-diol
201-063-9 [EINECS]
2-Hydroxymethyl-2-methyl-1,3-propanediol
5D10NYN23W
More...

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

436755_ALDRICH [DBID]
93340_FLUKA [DBID]
CCRIS 8975 [DBID]
e2 [DBID]
HSDB 5217 [DBID]
NCIOpen2_000185 [DBID]
NSC 65581 [DBID]
NSC65581 [DBID]
T87807_ALDRICH [DBID]
ZINC00392000 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 286.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.0±6.0 kJ/mol
Flash Point: 145.5±16.4 °C
Index of Refraction: 1.487
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.38
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.64
ACD/LogD (pH 7.4): -1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.64
Polar Surface Area: 61 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 103.6±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-006  (Modified Grain method)
    MP  (exp database):  204 deg C
    BP  (exp database):  283 deg C
    Subcooled liquid VP: 0.000129 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):  1.816e+005
       log Kow used: -0.30 (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 :   1.12E-008  atm-m3/mole
   Group Method:   2.18E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9826
   Biowin2 (Non-Linear Model)     :   0.9494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2014  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9093  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0544
   Biowin6 (MITI Non-Linear Model):   0.9776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8985
 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):  0.0172 Pa (0.000129 mm Hg)
  Log Koa (Koawin est  ): 6.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000174 
       Octanol/air (Koa) model:  2.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00626 
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  2.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6499 E-12 cm3/molecule-sec
      Half-Life =     0.846 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.01 (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: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.73E+004  hours   (2388 days)
    Half-Life from Model Lake : 6.252E+005  hours   (2.605E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.291           20.3         1000       
   Water     39.8            360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0732          3.24e+003    0          
     Persistence Time: 535 hr




                    

Click to predict properties on the Chemicalize site






Advertisement