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Search term: MF = 'C_{12}H_{16}O_{3}'

ChemSpider 2D Image | QVR CO1 DX1&1&1 | C12H16O3

QVR CO1 DX1&1&1

  • Molecular FormulaC12H16O3
  • Average mass208.254 Da
  • Monoisotopic mass208.109940 Da
  • ChemSpider ID18931296

More details:






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

3-Methoxy-4-(2-methyl-2-propanyl)benzoesäure [German] [ACD/IUPAC Name]
3-Methoxy-4-(2-methyl-2-propanyl)benzoic acid [ACD/IUPAC Name]
3-Methoxy-4-t-butylbenzoic acid
3-Methoxy-4-t-Butyl-Benzoicacid
4-tert-butyl-3-methoxybenzoic acid
79822-46-1 [RN]
Acide 3-méthoxy-4-(2-méthyl-2-propanyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1,1-dimethylethyl)-3-methoxy- [ACD/Index Name]
MFCD06656116 [MDL number]
QVR CO1 DX1&1&1
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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: 334.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 125.2±19.4 °C
Index of Refraction: 1.517
Molar Refractivity: 58.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 18.29
ACD/KOC (pH 5.5): 123.90
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.15
Polar Surface Area: 47 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 192.7±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000477 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):  19.86
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-008  atm-m3/mole
   Group Method:   8.10E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -6.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7732
   Biowin2 (Non-Linear Model)     :   0.9525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7587
   Biowin6 (MITI Non-Linear Model):   0.7537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3409
 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):  0.0636 Pa (0.000477 mm Hg)
  Log Koa (Koawin est  ): 10.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E-005 
       Octanol/air (Koa) model:  0.00262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00376 
       Octanol/air (Koa) model:  0.173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8893 E-12 cm3/molecule-sec
      Half-Life =     1.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.15
      Log Koc:  1.876 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.043E+004  hours   (434.7 days)
    Half-Life from Model Lake : 1.139E+005  hours   (4747 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.343           28.9         1000       
   Water     13.5            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  2.3             8.1e+003     0          
     Persistence Time: 1.47e+003 hr




                    

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