ChemSpider 2D Image | 4-(3-Chloropropyl)phenol | C9H11ClO

4-(3-Chloropropyl)phenol

  • Molecular FormulaC9H11ClO
  • Average mass170.636 Da
  • Monoisotopic mass170.049850 Da
  • ChemSpider ID13648864

More details:

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

4-(3-Chloropropyl)phenol [ACD/IUPAC Name]
4-(3-Chloropropyl)phénol [French] [ACD/IUPAC Name]
4-(3-Chlorpropyl)phenol [German] [ACD/IUPAC Name]
Phenol, 4-(3-chloropropyl)- [ACD/Index Name]
4-(3-Chloro-propyl)-phenol
99103-80-7 [RN]
MFCD09744313

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 290.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 129.4±20.4 °C
Index of Refraction: 1.548
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 144.44
ACD/KOC (pH 5.5): 1223.24
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 144.12
ACD/KOC (pH 7.4): 1220.55
Polar Surface Area: 20 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 148.6±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00105  (Modified Grain method)
    Subcooled liquid VP: 0.00258 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):  355.5
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  656.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-007  atm-m3/mole
   Group Method:   3.30E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.632E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -4.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7254
   Biowin2 (Non-Linear Model)     :   0.5544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3458
   Biowin6 (MITI Non-Linear Model):   0.2081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4506
 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):  0.344 Pa (0.00258 mm Hg)
  Log Koa (Koawin est  ): 8.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-006 
       Octanol/air (Koa) model:  3.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000315 
       Mackay model           :  0.000697 
       Octanol/air (Koa) model:  0.00249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7421 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2853
      Log Koc:  3.455 

 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 = 1.838 (BCF = 68.89)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.318E+004  hours   (965.7 days)
    Half-Life from Model Lake :  2.53E+005  hours   (1.054E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.123           6            1000       
   Water     15.2            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.687           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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