ChemSpider 2D Image | (2S)-1,2,5-Pentanetriol | C5H12O3

(2S)-1,2,5-Pentanetriol

  • Molecular FormulaC5H12O3
  • Average mass120.147 Da
  • Monoisotopic mass120.078644 Da
  • ChemSpider ID9226792

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1,2,5-Pentanetriol [ACD/IUPAC Name]
(2S)-1,2,5-Pentanetriol [French] [ACD/IUPAC Name]
(2S)-1,2,5-Pentantriol [German] [ACD/IUPAC Name]
1,2,5-Pentanetriol, (2S)- [ACD/Index Name]
19131-21-6 [RN]
(2s)-Pentane-1,2,5-Triol
XXD

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

E6Z612HS45 [DBID]
UNII:E6Z612HS45 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 320.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 65.1±6.0 kJ/mol
Flash Point: 166.0±16.9 °C
Index of Refraction: 1.485
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.18
ACD/LogD (pH 5.5): -1.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.78
ACD/LogD (pH 7.4): -1.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.78
Polar Surface Area: 61 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 104.0±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) =  -1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000298  (Modified Grain method)
    Subcooled liquid VP: 0.000416 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):  1e+006
       log Kow used: -1.26 (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:   3.01E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.711E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.26  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1665
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4136  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0627  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9851
   Biowin6 (MITI Non-Linear Model):   0.9756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1725
 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):  0.0555 Pa (0.000416 mm Hg)
  Log Koa (Koawin est  ): 5.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E-005 
       Octanol/air (Koa) model:  2.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00195 
       Mackay model           :  0.00431 
       Octanol/air (Koa) model:  2.36E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5604 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00313 (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: -1.26 (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:     1.75  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       0.333           11.9         1000       
   Water     35.8            208          1000       
   Soil      63.8            416          1000       
   Sediment  0.062           1.87e+003    0          
     Persistence Time: 352 hr

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