ChemSpider 2D Image | 1-Methyl-4-(1-methyl-2-propenyl)-benzene | C13H18

1-Methyl-4-(1-methyl-2-propenyl)-benzene

  • Molecular FormulaC13H18
  • Average mass174.282 Da
  • Monoisotopic mass174.140854 Da
  • ChemSpider ID5020849

  • Double-bond stereo - Double-bond stereo

More details:

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

14374-92-6 [RN]
1-Methyl-4-(1-methyl-2-propenyl)-benzene
4-Isopropyl-1-methyl-2-[(1E)-1-propen-1-yl]benzene [ACD/IUPAC Name]
4-Isopropyl-1-méthyl-2-[(1E)-1-propén-1-yl]benzène [French] [ACD/IUPAC Name]
4-Isopropyl-1-methyl-2-[(1E)-1-propen-1-yl]benzol [German] [ACD/IUPAC Name]
Benzene, 1-methyl-4-(1-methylethyl)-2-[(1E)-1-propen-1-yl]- [ACD/Index Name]
14532-24-2 [RN]
1-methyl-2-(prop-1-en-1-yl)-4-(propan-2-yl)benzene
1-METHYL-4-(1-METHYLETHYL)-2-(1-PROPENYL)-BENZENE
4-Isopropyl-1-methyl-2-((E)-prop-1-enyl)benzene
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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: 0.9±0.1 g/cm3
Boiling Point: 245.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.3±0.8 kJ/mol
Flash Point: 97.0±11.7 °C
Index of Refraction: 1.534
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2692.19
ACD/KOC (pH 5.5): 9928.07
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2692.19
ACD/KOC (pH 7.4): 9928.07
Polar Surface Area: 0 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 196.8±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0407  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.71
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-003  atm-m3/mole
   Group Method:   6.74E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.458E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -0.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7739
   Biowin2 (Non-Linear Model)     :   0.8440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2636
   Biowin6 (MITI Non-Linear Model):   0.1884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2891
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8699
     BioHC Half-Life (days)     :   7.4110

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.23 Pa (0.0392 mm Hg)
  Log Koa (Koawin est  ): 5.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E-007 
       Octanol/air (Koa) model:  1.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.07E-005 
       Mackay model           :  4.59E-005 
       Octanol/air (Koa) model:  1.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.7055 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  72.3055 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.984 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.775 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 3.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7798
      Log Koc:  3.892 

 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 = 3.389 (BCF = 2451)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.00674 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.462  hours
    Half-Life from Model Lake :      126.6  hours   (5.277 days)

 Removal In Wastewater Treatment:
    Total removal:              90.24  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    74.14  percent
    Total to Air:               15.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.114           2            1000       
   Water     6.12            900          1000       
   Soil      66.9            1.8e+003     1000       
   Sediment  26.9            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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