ChemSpider 2D Image | 4-Chloro-5-isopropyl-2-methylphenol | C10H13ClO

4-Chloro-5-isopropyl-2-methylphenol

  • Molecular FormulaC10H13ClO
  • Average mass184.663 Da
  • Monoisotopic mass184.065491 Da
  • ChemSpider ID20560

More details:






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

227-122-9 [EINECS]
4-Chlor-5-isopropyl-2-methylphenol [German] [ACD/IUPAC Name]
4-Chloro-5-isopropyl-2-methylphenol [ACD/IUPAC Name]
4-Chloro-5-isopropyl-2-méthylphénol [French] [ACD/IUPAC Name]
Phenol, 4-chloro-2-methyl-5- (1-methylethyl)-
Phenol, 4-chloro-2-methyl-5-(1-methylethyl)- [ACD/Index Name]
4-06-00-03333 [Beilstein]
4-Chloro-2-methyl-5-(1-methylethyl)phenol
4-chloro-2-methyl-5-(methylethyl)phenol
4-chloro-2-methyl-5-(propan-2-yl)phenol
More...

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

BRN 3239606 [DBID]
NSC 26130 [DBID]
NSC26130 [DBID]
ZINC00155367 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 270.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 117.4±25.9 °C
Index of Refraction: 1.539
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 531.29
ACD/KOC (pH 5.5): 3107.34
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 529.80
ACD/KOC (pH 7.4): 3098.66
Polar Surface Area: 20 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 166.2±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00211  (Modified Grain method)
    Subcooled liquid VP: 0.0048 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):  55.57
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  230 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-007  atm-m3/mole
   Group Method:   1.38E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.226E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -4.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7024
   Biowin2 (Non-Linear Model)     :   0.6068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4912  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2821
   Biowin6 (MITI Non-Linear Model):   0.1561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2886
 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):  0.64 Pa (0.0048 mm Hg)
  Log Koa (Koawin est  ): 8.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E-006 
       Octanol/air (Koa) model:  9.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000169 
       Mackay model           :  0.000375 
       Octanol/air (Koa) model:  0.00772 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8501 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3618
      Log Koc:  3.558 

 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 = 2.504 (BCF = 318.9)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      577.9  hours   (24.08 days)
    Half-Life from Model Lake :       6419  hours   (267.4 days)

 Removal In Wastewater Treatment:
    Total removal:              37.90  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.47  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.311           8.32         1000       
   Water     16.4            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  5.63            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form