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

ChemSpider 2D Image | MFCD11521089 | C12H18O3

MFCD11521089

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID265489

More details:






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

1-(3,4-Dimethoxyphenyl)-1-butanol [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)-1-butanol [German] [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)-1-butanol [French] [ACD/IUPAC Name]
Benzenemethanol, 3,4-dimethoxy-α-propyl- [ACD/Index Name]
MFCD11521089
1-(3,4-dimethoxyphenyl)butan-1-ol
54419-22-6 [RN]
atoms 15 bonds 15

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

NSC174871 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 316.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 145.1±26.5 °C
Index of Refraction: 1.507
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.91
ACD/KOC (pH 5.5): 263.46
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.91
ACD/KOC (pH 7.4): 263.46
Polar Surface Area: 39 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 201.5±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-005  (Modified Grain method)
    Subcooled liquid VP: 7.36E-005 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):  1938
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  571.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.127E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -7.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0700
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7782  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8281  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7531
   Biowin6 (MITI Non-Linear Model):   0.8382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8849
 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):  0.00981 Pa (7.36E-005 mm Hg)
  Log Koa (Koawin est  ): 9.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000306 
       Octanol/air (Koa) model:  0.000445 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  0.0343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0107 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.56
      Log Koc:  1.659 

 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 = 0.283 (BCF = 1.917)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.77E+005  hours   (1.987E+004 days)
    Half-Life from Model Lake : 5.203E+006  hours   (2.168E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.0317          4.5          1000       
   Water     22.1            360          1000       
   Soil      77.7            720          1000       
   Sediment  0.0897          3.24e+003    0          
     Persistence Time: 691 hr




                    

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