ChemSpider 2D Image | 2-CHLORO-P-CYMENE | C10H13Cl

2-CHLORO-P-CYMENE

  • Molecular FormulaC10H13Cl
  • Average mass168.663 Da
  • Monoisotopic mass168.070572 Da
  • ChemSpider ID19233

More details:

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

2-Chlor-4-isopropyl-1-methylbenzol [German] [ACD/IUPAC Name]
2-chloro-1-methyl-4-propan-2-ylbenzene
2-Chloro-4-isopropyl-1-methylbenzene [ACD/IUPAC Name]
2-Chloro-4-isopropyl-1-méthylbenzène [French] [ACD/IUPAC Name]
2-Chloro-4-isopropyltoluene
2-CHLORO-P-CYMENE
4395-79-3 [RN]
Benzene, 2-chloro-1-methyl-4- (1-methylethyl)-
Benzene, 2-chloro-1-methyl-4-(1-methylethyl)- [ACD/Index Name]
Chloro-1-methyl-4-(1-methylethyl)benzene
More...

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

AI3-07028 [DBID]
NSC409886 [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: 204.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 85.2±5.9 °C
Index of Refraction: 1.510
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1471.61
ACD/KOC (pH 5.5): 6443.24
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1471.61
ACD/KOC (pH 7.4): 6443.24
Polar Surface Area: 0 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 167.7±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.21  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.79
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-003  atm-m3/mole
   Group Method:   1.12E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.864E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -0.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5942
   Biowin2 (Non-Linear Model)     :   0.4384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2737
   Biowin6 (MITI Non-Linear Model):   0.1688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4648
 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):  25.7 Pa (0.193 mm Hg)
  Log Koa (Koawin est  ): 5.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-007 
       Octanol/air (Koa) model:  3.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-006 
       Mackay model           :  9.33E-006 
       Octanol/air (Koa) model:  2.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3997 E-12 cm3/molecule-sec
      Half-Life =     1.671 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2188
      Log Koc:  3.340 

 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 = 2.873 (BCF = 747.2)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.0112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.393  hours
    Half-Life from Model Lake :      124.1  hours   (5.171 days)

 Removal In Wastewater Treatment:
    Total removal:              88.63  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    45.53  percent
    Total to Air:               42.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.52            40.1         1000       
   Water     9.13            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  9.41            8.1e+003     0          
     Persistence Time: 859 hr

Click to predict properties on the Chemicalize site


Advertisement