ChemSpider 2D Image | 1-Allyl-4-butylbenzene | C13H18

1-Allyl-4-butylbenzene

  • Molecular FormulaC13H18
  • Average mass174.282 Da
  • Monoisotopic mass174.140854 Da
  • ChemSpider ID2038076

More details:

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

1-Allyl-4-butylbenzene [ACD/IUPAC Name]
1-Allyl-4-butylbenzène [French] [ACD/IUPAC Name]
1-Allyl-4-butylbenzol [German] [ACD/IUPAC Name]
Benzene, 1-butyl-4-(2-propen-1-yl)- [ACD/Index Name]
[842124-16-7] [RN]
1-BUTYL-4-(PROP-2-EN-1-YL)BENZENE
1-butyl-4-prop-2-enylbenzene
3-(4-(1-Butyl)phenyl)-1-propene
3-(4-n-Butylphenyl)-1-propene
842124-16-7 [RN]
More...

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

CCRIS 4693 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 243.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.1±0.8 kJ/mol
Flash Point: 95.5±9.0 °C
Index of Refraction: 1.502
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2865.97
ACD/KOC (pH 5.5): 10382.70
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2865.97
ACD/KOC (pH 7.4): 10382.70
Polar Surface Area: 0 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 199.7±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0331  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.416
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.361E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -0.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8823
   Biowin2 (Non-Linear Model)     :   0.9716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9627  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2329
   Biowin6 (MITI Non-Linear Model):   0.2124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3551
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9446
     BioHC Half-Life (days)     :   8.8026

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.28 Pa (0.0321 mm Hg)
  Log Koa (Koawin est  ): 5.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E-007 
       Octanol/air (Koa) model:  7.64E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.53E-005 
       Mackay model           :  5.61E-005 
       Octanol/air (Koa) model:  6.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0148 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.468 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.017E+004
      Log Koc:  4.007 

 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 = 3.463 (BCF = 2905)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.0202 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.385  hours
    Half-Life from Model Lake :      125.8  hours   (5.242 days)

 Removal In Wastewater Treatment:
    Total removal:              94.18  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    68.77  percent
    Total to Air:               24.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.603           5.32         1000       
   Water     10.6            360          1000       
   Soil      60.4            720          1000       
   Sediment  28.3            3.24e+003    0          
     Persistence Time: 554 hr

Click to predict properties on the Chemicalize site


Advertisement