ChemSpider 2D Image | 1-(3-Methoxypropoxy)-1-propanol | C7H16O3

1-(3-Methoxypropoxy)-1-propanol

  • Molecular FormulaC7H16O3
  • Average mass148.200 Da
  • Monoisotopic mass148.109940 Da
  • ChemSpider ID17215460

More details:






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

1-(3-Methoxypropoxy)-1-propanol [ACD/IUPAC Name]
1-(3-Methoxypropoxy)-1-propanol [German] [ACD/IUPAC Name]
1-(3-Méthoxypropoxy)-1-propanol [French] [ACD/IUPAC Name]
1-(3-methoxypropoxy)propan-1-ol
1-Propanol, 1-(3-methoxypropoxy)- [ACD/Index Name]
252-104-2 [EINECS]
34590-94-8 [RN]
Propanol, (2-methoxymethylethoxy)-
Propanol, 1(or 2)-(2-methoxymethylethoxy)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 155.6±20.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.7±6.0 kJ/mol
Flash Point: 47.9±21.8 °C
Index of Refraction: 1.424
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 39.09
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 39.09
Polar Surface Area: 39 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 154.7±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0591  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.271e+005
       log Kow used: -0.27 (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 :   1.15E-009  atm-m3/mole
   Group Method:   1.69E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.698E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -7.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1410
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0143  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5831
   Biowin6 (MITI Non-Linear Model):   0.6669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2333
 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):  7.09 Pa (0.0532 mm Hg)
  Log Koa (Koawin est  ): 7.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E-007 
       Octanol/air (Koa) model:  2.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.53E-005 
       Mackay model           :  3.38E-005 
       Octanol/air (Koa) model:  0.000224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.2081 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.217E+005  hours   (1.757E+004 days)
    Half-Life from Model Lake : 4.601E+006  hours   (1.917E+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       0.0367          3.71         1000       
   Water     39.3            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 554 hr




                    

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