ChemSpider 2D Image | Heptylparaben | C14H20O3

Heptylparaben

  • Molecular FormulaC14H20O3
  • Average mass236.307 Da
  • Monoisotopic mass236.141251 Da
  • ChemSpider ID13515

More details:






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

1085-12-7 [RN]
4-Hydroxybenzoate d'heptyle [French] [ACD/IUPAC Name]
4-Hydroxybenzoic acid heptyl ester
4-Hydroxybenzoic acid n-heptyl ester
Benzoic acid, 4-hydroxy-, heptyl ester [ACD/Index Name]
Benzoic acid, 4-hydroxy-, n-heptyl ester
Heptyl 4-hydroxybenzoate [ACD/IUPAC Name]
Heptyl paraben
Heptyl p-hydroxybenzoate [Wiki]
Heptyl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
More...

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

BRN 2726540 [DBID]
C14718 [DBID]
NSC 309818 [DBID]
NSC309818 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 353.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 143.1±13.2 °C
Index of Refraction: 1.514
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: 5.05
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3015.64
ACD/KOC (pH 5.5): 10762.36
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2635.43
ACD/KOC (pH 7.4): 9405.45
Polar Surface Area: 47 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 224.8±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) =  4.94
    Log Kow (Exper. database match) =  4.83
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-006  (Modified Grain method)
    Subcooled liquid VP: 6.28E-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):  8.022
       log Kow used: 4.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  20 mg/L (30 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9587 mg/L
    Wat Sol (Exper. database match) =  20.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-008  atm-m3/mole
   Group Method:   1.69E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.709E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (exp database)
  Log Kaw used:  -6.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0335
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1719  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0445  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7468
   Biowin6 (MITI Non-Linear Model):   0.8475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4656
 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):  0.00837 Pa (6.28E-005 mm Hg)
  Log Koa (Koawin est  ): 10.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000358 
       Octanol/air (Koa) model:  0.0205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.0279 
       Octanol/air (Koa) model:  0.621 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7200 E-12 cm3/molecule-sec
      Half-Life =     0.542 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4943
      Log Koc:  3.694 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.102E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.305  years  
  Kb Half-Life at pH 7:      43.052  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.019 (BCF = 1045)
       log Kow used: 4.83 (expkow database)

 Volatilization from Water:
    Henry LC:  1.69E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.326E+004  hours   (2219 days)
    Half-Life from Model Lake : 5.811E+005  hours   (2.421E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.206           13           1000       
   Water     14.9            360          1000       
   Soil      73.1            720          1000       
   Sediment  11.8            3.24e+003    0          
     Persistence Time: 771 hr




                    

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