ChemSpider 2D Image | Isopropyl glycolate | C5H10O3

Isopropyl glycolate

  • Molecular FormulaC5H10O3
  • Average mass118.131 Da
  • Monoisotopic mass118.062996 Da
  • ChemSpider ID62547

More details:






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

Acetic acid, 2-hydroxy-, 1-methylethyl ester [ACD/Index Name]
Glycolate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl glycolate [ACD/IUPAC Name]
Isopropylglycolat [German] [ACD/IUPAC Name]
[623-61-0]
1-carbamoyl-3-propylurea
210-804-5 [EINECS]
2-hydroxyacetic acid isopropyl ester
623-61-0 [RN]
AC1Q1QIH
More...

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

CCRIS 4693 [DBID]
MFCD00046747 [DBID]
NSC14089 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liquid Novochemy [NC-44581]
    • Safety:

      20/21/22 Novochemy [NC-44581]
      20/21/36/37/39 Novochemy [NC-44581]
      26-37 Alfa Aesar H50334
      36/37/38 Alfa Aesar H50334
      GHS07; GHS09 Novochemy [NC-44581]
      H315-H319-H335 Alfa Aesar H50334
      H332; H403 Novochemy [NC-44581]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-44581]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50334
      Warning Alfa Aesar H50334
      Warning Novochemy [NC-44581]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50334
      Xn Novochemy [NC-44581]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 159.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.1±6.0 kJ/mol
Flash Point: 54.6±6.4 °C
Index of Refraction: 1.420
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.19
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 40.60
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 40.60
Polar Surface Area: 47 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 112.4±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.363  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.728e+005
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.173e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-005  atm-m3/mole
   Group Method:   7.92E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -2.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0242
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2383  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0357  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8651
   Biowin6 (MITI Non-Linear Model):   0.9495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8417
 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):  43.1 Pa (0.323 mm Hg)
  Log Koa (Koawin est  ): 2.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-008 
       Octanol/air (Koa) model:  8.22E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-006 
       Mackay model           :  5.57E-006 
       Octanol/air (Koa) model:  6.58E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5919 E-12 cm3/molecule-sec
      Half-Life =     2.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.04E-006 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.861E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.310  days   
  Kb Half-Life at pH 7:      43.100  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.31  hours
    Half-Life from Model Lake :      247.3  hours   (10.3 days)

 Removal In Wastewater Treatment:
    Total removal:               4.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                2.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.53            55.9         1000       
   Water     47              360          1000       
   Soil      45.4            720          1000       
   Sediment  0.0865          3.24e+003    0          
     Persistence Time: 286 hr




                    

Click to predict properties on the Chemicalize site






Advertisement