ChemSpider 2D Image | (2R)-3-Methoxy-1,2-propanediol | C4H10O3

(2R)-3-Methoxy-1,2-propanediol

  • Molecular FormulaC4H10O3
  • Average mass106.120 Da
  • Monoisotopic mass106.062996 Da
  • ChemSpider ID5377933
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

(2R)-3-Methoxy-1,2-propandiol [German] [ACD/IUPAC Name]
(2R)-3-Methoxy-1,2-propanediol [ACD/IUPAC Name]
(2R)-3-Méthoxy-1,2-propanediol [French] [ACD/IUPAC Name]
1,2-Propanediol, 3-methoxy-, (2R)- [ACD/Index Name]
623-39-2 [RN]

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

ZINC02504425 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 220.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 53.1±6.0 kJ/mol
Flash Point: 92.0±21.8 °C
Index of Refraction: 1.439
Molar Refractivity: 25.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.30
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.85
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.85
Polar Surface Area: 50 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 96.3±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) =  -1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0144  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  220 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.15 (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 :   2.03E-009  atm-m3/mole
   Group Method:   2.08E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.011E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.15  (KowWin est)
  Log Kaw used:  -7.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6671
   Biowin2 (Non-Linear Model)     :   0.5764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2759  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9438  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7687
   Biowin6 (MITI Non-Linear Model):   0.8949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6509
 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):  1.76 Pa (0.0132 mm Hg)
  Log Koa (Koawin est  ): 5.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-006 
       Octanol/air (Koa) model:  2.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-005 
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  1.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4109 E-12 cm3/molecule-sec
      Half-Life =     0.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-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: -1.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.971E+005  hours   (1.238E+004 days)
    Half-Life from Model Lake : 3.241E+006  hours   (1.351E+005 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       0.0691          11.5         1000       
   Water     34.7            208          1000       
   Soil      65.1            416          1000       
   Sediment  0.0601          1.87e+003    0          
     Persistence Time: 379 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form