ChemSpider 2D Image | 2-Methoxypropanole-1 | C4H10O2

2-Methoxypropanole-1

  • Molecular FormulaC4H10O2
  • Average mass90.121 Da
  • Monoisotopic mass90.068077 Da
  • ChemSpider ID557604

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Methoxy-1-propanol [ACD/IUPAC Name]
(2S)-2-Methoxy-1-propanol [German] [ACD/IUPAC Name]
(2S)-2-Méthoxy-1-propanol [French] [ACD/IUPAC Name]
(2S)-2-Methoxypropan-1-ol
116422-39-0 [RN]
1589-47-5 [RN]
1-Propanol, 2-methoxy-, (2S)- [ACD/Index Name]
1-Propanol, 2-methoxy-,(2S)-
2-Methoxypropanole-1
(2R)-2-Methoxypropan-1-ol
More...

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

6725GR28FG [DBID]
UNII:6725GR28FG [DBID]
ZINC02039420 [DBID]
ZINC02039421 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 130.0±0.0 °C at 760 mmHg
Vapour Pressure: 4.4±0.5 mmHg at 25°C
Enthalpy of Vaporization: 42.8±6.0 kJ/mol
Flash Point: 41.9±7.7 °C
Index of Refraction: 1.397
Molar Refractivity: 23.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.15
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.15
Polar Surface Area: 29 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 98.8±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  130 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.49 (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 :   5.56E-008  atm-m3/mole
   Group Method:   1.81E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.838E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -5.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5160
   Biowin2 (Non-Linear Model)     :   0.3583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1513  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8374  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6062
   Biowin6 (MITI Non-Linear Model):   0.7667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4126
 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):  495 Pa (3.71 mm Hg)
  Log Koa (Koawin est  ): 5.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-009 
       Octanol/air (Koa) model:  3.49E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.19E-007 
       Mackay model           :  4.85E-007 
       Octanol/air (Koa) model:  2.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7136 E-12 cm3/molecule-sec
      Half-Life =     0.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.52E-007 (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: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.071E+004  hours   (1280 days)
    Half-Life from Model Lake : 3.351E+005  hours   (1.396E+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       0.338           13           1000       
   Water     40.7            360          1000       
   Soil      58.9            720          1000       
   Sediment  0.0746          3.24e+003    0          
     Persistence Time: 507 hr

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