ChemSpider 2D Image | 4-CPB | C10H11ClO3

4-CPB

  • Molecular FormulaC10H11ClO3
  • Average mass214.645 Da
  • Monoisotopic mass214.039673 Da
  • ChemSpider ID18011

More details:

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

3547-07-7 [RN]
4-(4-Chlorophenoxy)butanoic acid [ACD/IUPAC Name]
4-(4-Chlorphenoxy)butansäure [German] [ACD/IUPAC Name]
4-(p-Chlorophenoxy)butyric Acid
4-CPB
Acide 4-(4-chlorophénoxy)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-(4-chlorophenoxy)- [ACD/Index Name]
[3547-07-7] [RN]
4- (4-CPB)
4-(4-CHLOROPHENOXY) BUTYRIC ACID
More...

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

MFCD00040911 [DBID]
07.07.3547 [DBID]
3547/7/7 0:00:00 [DBID]
BAS 14577961 [DBID]
CCRIS 4693 [DBID]
NSC190562 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 383.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 185.5±22.3 °C
Index of Refraction: 1.541
Molar Refractivity: 53.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 6.49
ACD/KOC (pH 5.5): 70.42
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.11
Polar Surface Area: 47 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 169.5±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000314 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):  273.3
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  273.83 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 :   3.10E-009  atm-m3/mole
   Group Method:   6.89E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.188E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -6.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6675
   Biowin2 (Non-Linear Model)     :   0.6977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8247  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8354  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6372
   Biowin6 (MITI Non-Linear Model):   0.5833
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4948
 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):  0.0419 Pa (0.000314 mm Hg)
  Log Koa (Koawin est  ): 9.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E-005 
       Octanol/air (Koa) model:  0.00173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00258 
       Mackay model           :  0.0057 
       Octanol/air (Koa) model:  0.121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6888 E-12 cm3/molecule-sec
      Half-Life =     0.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00414 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.52
      Log Koc:  1.782 

 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: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.245E+005  hours   (5187 days)
    Half-Life from Model Lake : 1.358E+006  hours   (5.66E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.11            13.7         1000       
   Water     17.8            360          1000       
   Soil      81.9            720          1000       
   Sediment  0.271           3.24e+003    0          
     Persistence Time: 728 hr

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