ChemSpider 2D Image | 3,4-Dimethyl-1-pentyne | C7H12

3,4-Dimethyl-1-pentyne

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID461268

More details:






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

1-Pentyne, 3,4-dimethyl
1-Pentyne, 3,4-dimethyl- [ACD/Index Name]
3,4-Dimethyl-1-pentin [German] [ACD/IUPAC Name]
3,4-Dimethyl-1-pentyne [ACD/IUPAC Name]
3,4-Diméthyl-1-pentyne [French] [ACD/IUPAC Name]
3,4-dimethylpent-1-yne
61064-08-2 [RN]
MFCD30159276

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

Density: 0.7±0.1 g/cm3
Boiling Point: 77.3±8.0 °C at 760 mmHg
Vapour Pressure: 107.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.5±0.8 kJ/mol
Flash Point: -16.8±2.8 °C
Index of Refraction: 1.415
Molar Refractivity: 32.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.43
ACD/KOC (pH 5.5): 738.99
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.43
ACD/KOC (pH 7.4): 738.99
Polar Surface Area: 0 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 128.6±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  75.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -78.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  117  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  125.6
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  442.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  0.310  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7018
   Biowin2 (Non-Linear Model)     :   0.8379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9866  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3259
   Biowin6 (MITI Non-Linear Model):   0.4032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2657
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7811
     BioHC Half-Life (days)     :   6.0407

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.52E+004 Pa (114 mm Hg)
  Log Koa (Koawin est  ): 2.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-010 
       Octanol/air (Koa) model:  8.71E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-009 
       Mackay model           :  1.58E-008 
       Octanol/air (Koa) model:  6.97E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2742 E-12 cm3/molecule-sec
      Half-Life =     0.871 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.457 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.15E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.4
      Log Koc:  2.315 

 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 = 1.503 (BCF = 31.81)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.0499 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.012  hours
    Half-Life from Model Lake :      93.27  hours   (3.886 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.14  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:               93.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20              20.9         1000       
   Water     65.9            360          1000       
   Soil      13.2            720          1000       
   Sediment  0.852           3.24e+003    0          
     Persistence Time: 93.5 hr




                    

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