ChemSpider 2D Image | lodelaben | C25H41ClO3

lodelaben

  • Molecular FormulaC25H41ClO3
  • Average mass425.044 Da
  • Monoisotopic mass424.274414 Da
  • ChemSpider ID51021

More details:

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

(±)-2-Chloro-4-(1-hydroxyoctadecyl)benzoic Acid
111149-90-7 [RN]
2-Chlor-4-(1-hydroxyoctadecyl)benzoesäure [German] [ACD/IUPAC Name]
2-Chloro-4-(1-hydroxyoctadecyl)benzoic acid [ACD/IUPAC Name]
547O0VDK3Z
Acide 2-chloro-4-(1-hydroxyoctadécyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-4-(1-hydroxyoctadecyl)- [ACD/Index Name]
lodelaben
LODELABEN, (R)-
LODELABEN, (S)-
More...

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

6096 [DBID]
6JDQ72WP3P [DBID]
8F580V0M6N [DBID]
SC 39026 [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: 539.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 280.2±27.3 °C
Index of Refraction: 1.515
Molar Refractivity: 123.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.70
ACD/LogD (pH 5.5): 7.36
ACD/BCF (pH 5.5): 62383.43
ACD/KOC (pH 5.5): 19989.23
ACD/LogD (pH 7.4): 6.61
ACD/BCF (pH 7.4): 10970.45
ACD/KOC (pH 7.4): 3515.21
Polar Surface Area: 58 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 409.1±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) =  9.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-013  (Modified Grain method)
    Subcooled liquid VP: 2.37E-011 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):  4.988e-005
       log Kow used: 9.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010374 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.850E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.53  (KowWin est)
  Log Kaw used:  -7.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8068
   Biowin2 (Non-Linear Model)     :   0.5845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7978
   Biowin6 (MITI Non-Linear Model):   0.7308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5975
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.16E-009 Pa (2.37E-011 mm Hg)
  Log Koa (Koawin est  ): 17.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  949 
       Octanol/air (Koa) model:  5.07E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7284 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.724E+004
      Log Koc:  4.828 

 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: 9.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.01E+006  hours   (1.254E+005 days)
    Half-Life from Model Lake : 3.284E+007  hours   (1.368E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0779          7.84         1000       
   Water     1.81            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  66.7            8.1e+003     0          
     Persistence Time: 3.33e+003 hr

Click to predict properties on the Chemicalize site


Advertisement