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Search term: MF = 'C_{12}H_{18}O_{3}'

ChemSpider 2D Image | 4-[(2-Isopropoxyethoxy)methyl]phenol | C12H18O3

4-[(2-Isopropoxyethoxy)methyl]phenol

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID8395446

More details:






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

177034-57-0 [RN]
4-[(2-Isopropoxyethoxy)methyl]phenol [ACD/IUPAC Name]
4-[(2-Isopropoxyethoxy)methyl]phenol [German] [ACD/IUPAC Name]
4-[(2-Isopropoxyéthoxy)méthyl]phénol [French] [ACD/IUPAC Name]
4-{[2-(propan-2-yloxy)ethoxy]methyl}phenol
4-Isopropoxyethoxymethyl-1-Hydroxybenzene
Phenol, 4-[[2-(1-methylethoxy)ethoxy]methyl]- [ACD/Index Name]
4-((2-isopropoxyethoxy) methyl)phenol
4-((2-isopropoxyethoxy)methyl)phenol
4-({2-[(Propan-2-yl)oxy]ethoxy}methyl)phenol
More...

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

CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 308.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 140.5±22.3 °C
Index of Refraction: 1.509
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.79
ACD/KOC (pH 5.5): 395.12
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.63
ACD/KOC (pH 7.4): 392.99
Polar Surface Area: 39 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 199.8±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000152  (Modified Grain method)
    Subcooled liquid VP: 0.000536 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3317
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-010  atm-m3/mole
   Group Method:   5.35E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -8.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0685
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7735  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1799
   Biowin6 (MITI Non-Linear Model):   0.1075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2598
 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):  0.0715 Pa (0.000536 mm Hg)
  Log Koa (Koawin est  ): 10.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E-005 
       Octanol/air (Koa) model:  0.00258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00151 
       Mackay model           :  0.00335 
       Octanol/air (Koa) model:  0.171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.6247 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.93
      Log Koc:  1.913 

 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 = 0.785 (BCF = 6.099)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.587E+008  hours   (6.612E+006 days)
    Half-Life from Model Lake : 1.731E+009  hours   (7.213E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.000104        3.54         1000       
   Water     23.6            360          1000       
   Soil      76.3            720          1000       
   Sediment  0.0774          3.24e+003    0          
     Persistence Time: 702 hr




                    

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