ChemSpider 2D Image | 3,3-Dimethyl-1,4-pentadiyne | C7H8

3,3-Dimethyl-1,4-pentadiyne

  • Molecular FormulaC7H8
  • Average mass92.138 Da
  • Monoisotopic mass92.062599 Da
  • ChemSpider ID126963

More details:






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

1,4-Pentadiyne, 3,3-dimethyl- [ACD/Index Name]
3,3-Dimethyl-1,4-pentadiin [German] [ACD/IUPAC Name]
3,3-Dimethyl-1,4-pentadiyne [ACD/IUPAC Name]
3,3-Diméthyl-1,4-pentadiyne [French] [ACD/IUPAC Name]
3,3-Dimethylpenta-1,4-diyne
62496-43-9 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 93.3±23.0 °C at 760 mmHg
Vapour Pressure: 56.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.9±0.8 kJ/mol
Flash Point: -6.1±6.9 °C
Index of Refraction: 1.452
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.83
ACD/KOC (pH 5.5): 262.52
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.83
ACD/KOC (pH 7.4): 262.52
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 111.7±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  88.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  67.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  547.1
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  727.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -0.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5197
   Biowin2 (Non-Linear Model)     :   0.4943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7834  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5065
   Biowin6 (MITI Non-Linear Model):   0.5753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3427
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9705
     BioHC Half-Life (days)     :   9.3435

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.68E+003 Pa (65.1 mm Hg)
  Log Koa (Koawin est  ): 2.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E-010 
       Octanol/air (Koa) model:  1.28E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-008 
       Mackay model           :  2.76E-008 
       Octanol/air (Koa) model:  1.02E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3346 E-12 cm3/molecule-sec
      Half-Life =     0.746 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.954 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.01E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192
      Log Koc:  2.283 

 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 = 0.936 (BCF = 8.632)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.00618 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.07  hours
    Half-Life from Model Lake :      92.17  hours   (3.84 days)

 Removal In Wastewater Treatment:
    Total removal:              71.13  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.06  percent
    Total to Air:               70.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.3            17.8         1000       
   Water     63.2            360          1000       
   Soil      20.3            720          1000       
   Sediment  0.256           3.24e+003    0          
     Persistence Time: 100 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form