ChemSpider 2D Image | 4-n-Amyloxybenzoic Acid | C12H16O3

4-n-Amyloxybenzoic Acid

  • Molecular FormulaC12H16O3
  • Average mass208.254 Da
  • Monoisotopic mass208.109940 Da
  • ChemSpider ID76799

More details:






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

15872-41-0 [RN]
4-(Pentyloxy)benzoesäure [German] [ACD/IUPAC Name]
4-(Pentyloxy)benzoic acid [ACD/IUPAC Name]
4-n-Amyloxybenzoic Acid
4-pentyloxybenzoic acid
Acide 4-(pentyloxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(pentyloxy)- [ACD/Index Name]
p-Pentyloxybenzoic Acid
(S)-3-(Toluene-4-sulfonyloxy)-pyrrolidine-1-carboxylic acid tert-butyl ester
[15872-41-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

209945_ALDRICH [DBID]
AI3-12067 [DBID]
AIDS027808 [DBID]
AIDS-027808 [DBID]
CCRIS 4693 [DBID]
MFCD00013990 [DBID]
NSC 71397 [DBID]
NSC71397 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 333.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 124.6±13.9 °C
Index of Refraction: 1.520
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 37.39
ACD/KOC (pH 5.5): 234.73
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.06
Polar Surface Area: 47 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 192.0±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000243 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):  17.83
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5091 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 :   1.99E-008  atm-m3/mole
   Group Method:   1.41E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.932E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -6.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0656
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0670  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9012  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8957
   Biowin6 (MITI Non-Linear Model):   0.9241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6046
 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):  0.0324 Pa (0.000243 mm Hg)
  Log Koa (Koawin est  ): 10.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-005 
       Octanol/air (Koa) model:  0.00251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00333 
       Mackay model           :  0.00735 
       Octanol/air (Koa) model:  0.167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2401 E-12 cm3/molecule-sec
      Half-Life =     0.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.4
      Log Koc:  2.077 

 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: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5994  hours   (249.7 days)
    Half-Life from Model Lake : 6.551E+004  hours   (2730 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.69            11.5         1000       
   Water     21.4            360          1000       
   Soil      75.6            720          1000       
   Sediment  2.29            3.24e+003    0          
     Persistence Time: 543 hr




                    

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