ChemSpider 2D Image | 5-(4-Methoxyphenyl)-5-oxopentanoic acid | C12H14O4

5-(4-Methoxyphenyl)-5-oxopentanoic acid

  • Molecular FormulaC12H14O4
  • Average mass222.237 Da
  • Monoisotopic mass222.089203 Da
  • ChemSpider ID234511

More details:






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

4609-10-3 [RN]
5-(4-Methoxyphenyl)-5-oxopentanoic acid [ACD/IUPAC Name]
5-(4-METHOXY-PHENYL)-5-OXO-PENTANOIC ACID
5-(4-Methoxyphenyl)-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-(4-méthoxyphényl)-5-oxopentanoïque [French] [ACD/IUPAC Name]
Benzenepentanoic acid, 4-methoxy-δ-oxo- [ACD/Index Name]
MFCD00021789 [MDL number]
2-amino-4,5-bis(2-furyl)furan-3-carbonitrile
4629-03-2 [RN]
5-(4-methoxyphenyl)-5-oxopentanoic acid???ws201994???
More...

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

03.10.4609 [DBID]
4609/10/3 0:00:00 [DBID]
4609103 [DBID]
NSC105618 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 426.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 166.6±16.7 °C
Index of Refraction: 1.530
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 19.15
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 189.1±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) =  1.99
    Log Kow (Exper. database match) =  1.63
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-006  (Modified Grain method)
    Subcooled liquid VP: 6.97E-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):  3372
       log Kow used: 1.63 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4163.7 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 :   7.61E-012  atm-m3/mole
   Group Method:   1.73E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.507E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (exp database)
  Log Kaw used:  -9.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8532
   Biowin2 (Non-Linear Model)     :   0.9081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9920  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9676  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7266
   Biowin6 (MITI Non-Linear Model):   0.7666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4257
 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):  0.00929 Pa (6.97E-005 mm Hg)
  Log Koa (Koawin est  ): 11.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000323 
       Octanol/air (Koa) model:  0.0337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.729 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1561 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.93
      Log Koc:  1.039 

 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: 1.63 (expkow database)

 Volatilization from Water:
    Henry LC:  1.73E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.045E+007  hours   (2.102E+006 days)
    Half-Life from Model Lake : 5.504E+008  hours   (2.293E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000359        9.45         1000       
   Water     27.4            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 667 hr




                    

Click to predict properties on the Chemicalize site






Advertisement