ChemSpider 2D Image | TY2700000 | C6H12O3

TY2700000

  • Molecular FormulaC6H12O3
  • Average mass132.158 Da
  • Monoisotopic mass132.078644 Da
  • ChemSpider ID71283

More details:

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

1,2-Propanediol, 3- (allyloxy)-
1,2-Propanediol, 3-(2-propen-1-yloxy)- [ACD/Index Name]
123-34-2 [RN]
204-620-4 [EINECS]
3-(Allyloxy)-1,2-propandiol [German] [ACD/IUPAC Name]
3-(Allyloxy)-1,2-propanediol [ACD/IUPAC Name]
3-(Allyloxy)-1,2-propanediol [French] [ACD/IUPAC Name]
3-(Allyloxy)propane-1,2-diol
3-(prop-2-en-1-yloxy)propane-1,2-diol
3-Allyloxy-1,2-propanediol
More...

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

085RW4Y3PU [DBID]
1701144 [DBID]
MFCD00004721 [DBID]
UNII:085RW4Y3PU [DBID]
251739_ALDRICH [DBID]
AI3-26697 [DBID]
BRN 1701144 [DBID]
NSC 59722 [DBID]
NSC59722 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 234.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.7±6.0 kJ/mol
Flash Point: 107.0±23.2 °C
Index of Refraction: 1.464
Molar Refractivity: 34.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.40
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.73
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.73
Polar Surface Area: 50 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 124.4±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00555  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  142 @ 28 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.632e+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:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-009  atm-m3/mole
   Group Method:   2.87E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.914E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -6.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6547
   Biowin2 (Non-Linear Model)     :   0.4846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2184  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7589
   Biowin6 (MITI Non-Linear Model):   0.8683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5359
 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):  0.693 Pa (0.0052 mm Hg)
  Log Koa (Koawin est  ): 6.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E-006 
       Octanol/air (Koa) model:  1.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000156 
       Mackay model           :  0.000346 
       Octanol/air (Koa) model:  9.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5787 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.396 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000251 (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:  2.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.521E+005  hours   (1.05E+004 days)
    Half-Life from Model Lake :  2.75E+006  hours   (1.146E+005 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       0.0561          3.96         1000       
   Water     39.6            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 543 hr

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