ChemSpider 2D Image | UNII:20V3X25LZO | C10H22O4

UNII:20V3X25LZO

  • Molecular FormulaC10H22O4
  • Average mass206.279 Da
  • Monoisotopic mass206.151810 Da
  • ChemSpider ID30564

More details:






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

1-Propanol, 2-[2-(2-methoxy-1-methylethoxy)-1-methylethoxy]- [ACD/Index Name]
2-({1-[(1-Methoxy-2-propanyl)oxy]-2-propanyl}oxy)-1-propanol [ACD/IUPAC Name]
2-({1-[(1-Methoxy-2-propanyl)oxy]-2-propanyl}oxy)-1-propanol [German] [ACD/IUPAC Name]
2-({1-[(1-Méthoxy-2-propanyl)oxy]-2-propanyl}oxy)-1-propanol [French] [ACD/IUPAC Name]
247-045-4 [EINECS]
25498-49-1 [RN]
UNII:20V3X25LZO
[2-(2-methoxymethylethoxy)methylethoxy]propanol
2-(2-(2-METHOXY-1-METHYL-ETHOXY)-1-METHYL-ETHOXY)PROPAN-1-OL
Arcosolv TPM
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 270.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.1±6.0 kJ/mol
Flash Point: 117.6±21.8 °C
Index of Refraction: 1.434
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.41
ACD/KOC (pH 5.5): 44.62
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 44.62
Polar Surface Area: 48 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 211.3±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0053  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -77.8 deg C
    BP  (exp database):  242.4 deg C
    VP  (exp database):  5.99E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.958e+005
       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 :   2.36E-011  atm-m3/mole
   Group Method:   4.55E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.347E-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:  -9.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2340
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8773  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2619
   Biowin6 (MITI Non-Linear Model):   0.1571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5408
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.799 Pa (0.00599 mm Hg)
  Log Koa (Koawin est  ): 8.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-006 
       Octanol/air (Koa) model:  0.000161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000136 
       Mackay model           :  0.0003 
       Octanol/air (Koa) model:  0.0127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.1754 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000218 (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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.848E+009  hours   (7.701E+007 days)
    Half-Life from Model Lake : 2.016E+010  hours   (8.401E+008 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       1.07e-005       4.06         1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr




                    

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