ChemSpider 2D Image | 4-(Heptyloxy)benzoic acid | C14H20O3

4-(Heptyloxy)benzoic acid

  • Molecular FormulaC14H20O3
  • Average mass236.307 Da
  • Monoisotopic mass236.141251 Da
  • ChemSpider ID76800

More details:






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

15872-42-1 [RN]
239-995-3 [EINECS]
4-(Heptyloxy)benzoesäure [German] [ACD/IUPAC Name]
4-(Heptyloxy)benzoic acid [ACD/IUPAC Name]
Acide 4-(heptyloxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(heptyloxy)- [ACD/Index Name]
p-Heptoxybenzoic acid
QVR DO7 [WLN]
[15872-42-1] [RN]
More...

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

BJ0YZC8ZY8 [DBID]
MFCD00013992 [DBID]
361666_ALDRICH [DBID]
C14274 [DBID]
CCRIS 4693 [DBID]
Maybridge1_004062 [DBID]
NCIOpen2_003963 [DBID]
NSC73158 [DBID]
UNII:BJ0YZC8ZY8 [DBID]
UNII-BJ0YZC8ZY8 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 361.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 130.3±13.9 °C
Index of Refraction: 1.513
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 314.22
ACD/KOC (pH 5.5): 1074.39
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 6.79
ACD/KOC (pH 7.4): 23.21
Polar Surface Area: 47 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 225.0±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-006  (Modified Grain method)
    Subcooled liquid VP: 6.76E-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):  1.832
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81419 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 :   3.51E-008  atm-m3/mole
   Group Method:   2.81E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -5.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0522
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0050  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8607  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9111
   Biowin6 (MITI Non-Linear Model):   0.9274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6566
 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):  0.00901 Pa (6.76E-005 mm Hg)
  Log Koa (Koawin est  ): 10.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000333 
       Octanol/air (Koa) model:  0.0136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  0.521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0662 E-12 cm3/molecule-sec
      Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  406.1
      Log Koc:  2.609 

 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: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3205  hours   (133.5 days)
    Half-Life from Model Lake : 3.509E+004  hours   (1462 days)

 Removal In Wastewater Treatment:
    Total removal:              74.29  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.642           10.2         1000       
   Water     18.2            360          1000       
   Soil      64.4            720          1000       
   Sediment  16.8            3.24e+003    0          
     Persistence Time: 592 hr




                    

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