ChemSpider 2D Image | MFCD00048371 | C12H18O

MFCD00048371

  • Molecular FormulaC12H18O
  • Average mass178.271 Da
  • Monoisotopic mass178.135757 Da
  • ChemSpider ID28967

More details:






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

[(3-Methylbutoxy)methyl]benzene [ACD/IUPAC Name]
[(3-Méthylbutoxy)méthyl]benzène [French] [ACD/IUPAC Name]
[(3-Methylbutoxy)methyl]benzol [German] [ACD/IUPAC Name]
[(Isopentyloxy)methyl]benzene
122-73-6 [RN]
204-570-3 [EINECS]
Benzene, [(3-methylbutoxy)methyl]- [ACD/Index Name]
Benzyl 3-methylbutyl ether
Gardenia Ether
isoamyl benzyl ether
More...

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

I8034PF326 [DBID]
AI3-00750 [DBID]
BRN 2251737 [DBID]
NSC 9294 [DBID]
NSC9294 [DBID]
UNII:I8034PF326 [DBID]
UNII-I8034PF326 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1302 (estimated with error: 68) NIST Spectra mainlib_125081, replib_284950
    • Retention Index (Normal Alkane):

      1297 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 122736; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1309 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.249 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 300 C; End time: 5 min; CAS no: 122736; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bos, R.; Koulman, A.; Woerdenbag, H.J.; Quax, W.J.; Pras, N., Volatile components from Anthriscus sylvestris (L.) Hoffm., J. Chromatogr. A, 966, 2002, 233-238., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 290 C; CAS no: 122736; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Koulman, A., Podophyllotoxin: a study of biosynthesis, evolution, function, and use of podophyllotoxin and related lignans, University Library Groningen, Nederlands, 1999, 188.) NIST Spectra nist ri
      1310 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C(5min) =>2C/min =>90C=>15C/min =>240C(4min); CAS no: 122736; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Butkiene, R.; Nivinskiene, O.; Mockute, D., .alpha.-Pinene chemotype of leaf (needle) essential oils of Juniperus communis L. growing wild in Vilnius district, Chemija, 16(1), 2005, 53-60., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(1min) =>5C/min =>160C =>5C/min =>250C(3min); CAS no: 122736; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nivinskiene, O.; Butkiene, R.; Mockute, D., Chemical composition of seed (fruit) essential oils of Angelica archangelica L. growing wild in Lithuania, Chemija, 16(3-4), 2005, 51-54., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>5C/min =>160C(1min) =>10C/min=>250C (5min); CAS no: 122736; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Judpentiene, A.; Mockute, D., Chemical composition of essential oils of Artemisia absinthium L. (wormwood) growing wild in Vilnius, Chemija, 15(4), 2004, 64-68.) NIST Spectra nist ri
      1668 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 122736; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) 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: 230.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 93.7±6.4 °C
Index of Refraction: 1.486
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 461.80
ACD/KOC (pH 5.5): 2810.75
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 461.80
ACD/KOC (pH 7.4): 2810.75
Polar Surface Area: 9 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 195.0±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0542  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  237 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  41.57
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-004  atm-m3/mole
   Group Method:   2.94E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.058E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -2.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4434
   Biowin2 (Non-Linear Model)     :   0.2399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8185  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2176
   Biowin6 (MITI Non-Linear Model):   0.1894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0395
 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):  6.89 Pa (0.0517 mm Hg)
  Log Koa (Koawin est  ): 5.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E-007 
       Octanol/air (Koa) model:  1.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-005 
       Mackay model           :  3.48E-005 
       Octanol/air (Koa) model:  1.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2919 E-12 cm3/molecule-sec
      Half-Life =     0.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  504
      Log Koc:  2.702 

 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 = 2.123 (BCF = 132.6)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      27.95  hours   (1.165 days)
    Half-Life from Model Lake :      416.9  hours   (17.37 days)

 Removal In Wastewater Treatment:
    Total removal:              18.71  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.17  percent
    Total to Air:                1.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            10.6         1000       
   Water     22.9            360          1000       
   Soil      74.7            720          1000       
   Sediment  1.44            3.24e+003    0          
     Persistence Time: 460 hr




                    

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