ChemSpider 2D Image | Menbutone | C15H14O4

Menbutone

  • Molecular FormulaC15H14O4
  • Average mass258.269 Da
  • Monoisotopic mass258.089203 Da
  • ChemSpider ID64842

More details:



Featured data source



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

16643-66-6 [RN]
1-Naphthalenebutanoic acid, 4-methoxy-γ-oxo- [ACD/Index Name]
2303
240-690-2 [EINECS]
3562-99-0 [RN]
4-(4-Methoxy-1-naphthyl)-4-oxobutanoic acid [ACD/IUPAC Name]
4-(4-Methoxy-1-naphthyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
4-(4-methoxynaphthalen-1-yl)-4-oxobutanoic acid
4-Methoxy-g-oxo-1-naphthalenebutanoic Acid
Acide 4-(4-méthoxy-1-naphtyl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
More...

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

341YM32546 [DBID]
AI3-26003 [DBID]
BRN 3059815 [DBID]
CCRIS 4693 [DBID]
MFCD00021539 [DBID]
NSC 53969 [DBID]
NSC53969 [DBID]
UNII:341YM32546 [DBID]
UNII-341YM32546 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 511.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 196.6±18.1 °C
Index of Refraction: 1.610
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 4.67
ACD/KOC (pH 5.5): 51.08
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 206.7±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-008  (Modified Grain method)
    Subcooled liquid VP: 2.56E-006 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):  273.9
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  295.2 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 :   5.59E-013  atm-m3/mole
   Group Method:   8.48E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -10.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8360
   Biowin2 (Non-Linear Model)     :   0.8556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9124  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9156  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5865
   Biowin6 (MITI Non-Linear Model):   0.4899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2088
 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):  0.000341 Pa (2.56E-006 mm Hg)
  Log Koa (Koawin est  ): 13.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  5.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.241 
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2978 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.57
      Log Koc:  1.836 

 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: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.11E+009  hours   (4.623E+007 days)
    Half-Life from Model Lake :  1.21E+010  hours   (5.044E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       2.13e-005       5.54         1000       
   Water     17.8            360          1000       
   Soil      82              720          1000       
   Sediment  0.168           3.24e+003    0          
     Persistence Time: 763 hr




                    

Click to predict properties on the Chemicalize site






Advertisement