ChemSpider 2D Image | Isopropoxybenzene | C9H12O

Isopropoxybenzene

  • Molecular FormulaC9H12O
  • Average mass136.191 Da
  • Monoisotopic mass136.088821 Da
  • ChemSpider ID68467

More details:






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

(propan-2-yloxy)benzene
220-370-9 [EINECS]
Benzene, (1-methylethoxy)- [ACD/Index Name]
Benzene, 1-methylethoxy-
Isopropoxybenzene [ACD/IUPAC Name]
Isopropoxybenzène [French] [ACD/IUPAC Name]
Isopropoxybenzol [German] [ACD/IUPAC Name]
Isopropyl phenyl ether
phenyl propan-2-yl ether
(1-Methylethoxy)benzene
More...

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

AI3-11004 [DBID]
ZINC01841064 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1016 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 150 C; CAS no: 2741164; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
      1027 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 2741164; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
      1420 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 150 C; CAS no: 2741164; Active phase: PEG-20M; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
      1425 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 2741164; Active phase: PEG-20M; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 178.9±9.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 61.9±8.0 °C
Index of Refraction: 1.486
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 64.78
ACD/KOC (pH 5.5): 689.00
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 64.78
ACD/KOC (pH 7.4): 689.00
Polar Surface Area: 9 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 146.8±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -33 deg C
    BP  (exp database):  176.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  246.3
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-004  atm-m3/mole
   Group Method:   1.38E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.222E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -1.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9427
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8621  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4934
   Biowin6 (MITI Non-Linear Model):   0.6121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4301
 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):  136 Pa (1.02 mm Hg)
  Log Koa (Koawin est  ): 4.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-008 
       Octanol/air (Koa) model:  1.02E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-007 
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  8.17E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6726 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  335.8
      Log Koc:  2.526 

 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 = 1.597 (BCF = 39.5)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.0138 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.24  hours
    Half-Life from Model Lake :      111.4  hours   (4.641 days)

 Removal In Wastewater Treatment:
    Total removal:              84.64  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     2.90  percent
    Total to Air:               81.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.34            7.62         1000       
   Water     51.6            360          1000       
   Soil      41.2            720          1000       
   Sediment  0.832           3.24e+003    0          
     Persistence Time: 120 hr




                    

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