Found 3788 results

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

ChemSpider 2D Image | 3796 | C12H18O3

3796

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID4260417

More details:






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

3796
4-(Butoxymethyl)-2-methoxyphenol [ACD/IUPAC Name]
4-(Butoxymethyl)-2-methoxyphenol [German] [ACD/IUPAC Name]
4-(Butoxymethyl)-2-methoxy-Phenol
4-(Butoxyméthyl)-2-méthoxyphénol [French] [ACD/IUPAC Name]
4O1R DQ CO1 [WLN]
82654-98-6 [RN]
Butyl vanillyl ether
MFCD00238529 [MDL number]
Phenol, 4-(butoxymethyl)-2-methoxy- [ACD/Index Name]
More...

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

S2ULN37C9R [DBID]
FEMA No. 3796 [DBID]
LS-2497 [DBID]
UNII:S2ULN37C9R [DBID]
UNII-S2ULN37C9R [DBID]
W379603_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 307.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 140.0±23.7 °C
Index of Refraction: 1.510
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.73
ACD/KOC (pH 5.5): 413.36
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.58
ACD/KOC (pH 7.4): 411.45
Polar Surface Area: 39 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 200.6±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000327 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):  236.4
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1924.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-009  atm-m3/mole
   Group Method:   1.73E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.099E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -7.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6562
   Biowin2 (Non-Linear Model)     :   0.8312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0224  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9205  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4655
   Biowin6 (MITI Non-Linear Model):   0.4310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1450
 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):  0.0436 Pa (0.000327 mm Hg)
  Log Koa (Koawin est  ): 9.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-005 
       Octanol/air (Koa) model:  0.00233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00248 
       Mackay model           :  0.00547 
       Octanol/air (Koa) model:  0.157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7976 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  383.7
      Log Koc:  2.584 

 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 = 1.296 (BCF = 19.79)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.908E+005  hours   (2.045E+004 days)
    Half-Life from Model Lake : 5.354E+006  hours   (2.231E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.0292          4.6          1000       
   Water     18.8            360          1000       
   Soil      81.1            720          1000       
   Sediment  0.151           3.24e+003    0          
     Persistence Time: 727 hr




                    

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