ChemSpider 2D Image | SA0455000 | C5H12O2

SA0455000

  • Molecular FormulaC5H12O2
  • Average mass104.148 Da
  • Monoisotopic mass104.083733 Da
  • ChemSpider ID83953

More details:

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

1,2-Pentandiol [German] [ACD/IUPAC Name]
1,2-Pentanediol [ACD/Index Name] [ACD/IUPAC Name]
1,2-Pentanediol [French] [ACD/Index Name] [ACD/IUPAC Name]
226-285-3 [EINECS]
5343-92-0 [RN]
MFCD00010736 [MDL number]
Pentane-1,2-diol
Pentylene glycol
SA0455000
"PENTANE-1,2-DIOL"
More...

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

1732199 [DBID]
50C1307PZG [DBID]
UNII:50C1307PZG [DBID]
260282_ALDRICH [DBID]
76891_FLUKA [DBID]
AI3-03317 [DBID]
BRN 1719151 [DBID]
NSC513 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 206.0±0.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 51.4±6.0 kJ/mol
    Flash Point: 104.4±0.0 °C
    Index of Refraction: 1.443
    Molar Refractivity: 28.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.28
    ACD/LogD (pH 5.5): -0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.69
    ACD/LogD (pH 7.4): -0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.69
    Polar Surface Area: 40 Å2
    Polarizability: 11.2±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 106.5±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00535  (Modified Grain method)
    MP  (exp database):  104 deg C
    BP  (exp database):  206 deg C
    VP  (exp database):  1.44E-01 mm Hg at 47 deg C
    Subcooled liquid VP: 0.0317 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):  7.664e+004
       log Kow used: 0.20 (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:   2.62E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.566E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -4.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0154
   Biowin2 (Non-Linear Model)     :   0.9774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2890  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8226
   Biowin6 (MITI Non-Linear Model):   0.9391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9342
 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):  4.23 Pa (0.0317 mm Hg)
  Log Koa (Koawin est  ): 5.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E-007 
       Octanol/air (Koa) model:  3.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-005 
       Mackay model           :  5.68E-005 
       Octanol/air (Koa) model:  2.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3026 E-12 cm3/molecule-sec
      Half-Life =     0.618 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.418 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.12E-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: 0.20 (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       2.11            14.8         1000       
   Water     41.1            208          1000       
   Soil      56.7            416          1000       
   Sediment  0.0722          1.87e+003    0          
     Persistence Time: 255 hr

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