ChemSpider 2D Image | MFCD00060915 | C7H12

MFCD00060915

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID59471

More details:

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

1000-87-9 [RN]
2,3-Pentadiene, 2,4-dimethyl- [ACD/Index Name]
2,4-Dimethyl-2,3-pentadien [German] [ACD/IUPAC Name]
2,4-Dimethyl-2,3-pentadiene [ACD/IUPAC Name]
2,4-Diméthyl-2,3-pentadiène [French] [ACD/IUPAC Name]
2,4-Dimethylpenta-2,3-diene
213-679-5 [EINECS]
Allene, tetramethyl-
MFCD00060915
Tetramethylallene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1733258 [DBID]
272965_ALDRICH [DBID]
NSC526665 [DBID]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 87.5±0.0 °C at 760 mmHg
Vapour Pressure: 71.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.4±0.8 kJ/mol
Flash Point: -12.2±0.0 °C
Index of Refraction: 1.417
Molar Refractivity: 34.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.40
ACD/KOC (pH 5.5): 982.89
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.40
ACD/KOC (pH 7.4): 982.89
Polar Surface Area: 0 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 11.2±3.0 dyne/cm
Molar Volume: 136.0±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  92.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -95.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  59  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  31.19
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  713.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.394E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  1.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.388
      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)    :   0.4277
   Biowin6 (MITI Non-Linear Model):   0.4568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5178
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.1022
     BioHC Half-Life (days)     :   1.2654

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.55E+003 Pa (56.6 mm Hg)
  Log Koa (Koawin est  ): 2.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-010 
       Octanol/air (Koa) model:  6E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.44E-008 
       Mackay model           :  3.18E-008 
       Octanol/air (Koa) model:  4.8E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.5440 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.161 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.775936 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.027 Hrs
   Fraction sorbed to airborne particulates (phi): 2.31E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.1
      Log Koc:  2.069 

 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 = 2.048 (BCF = 111.7)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.372 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.002  hours
    Half-Life from Model Lake :      93.16  hours   (3.882 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.35  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     7.94  percent
    Total to Air:               91.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.12            0.712        1000       
   Water     83.1            360          1000       
   Soil      11.6            720          1000       
   Sediment  4.25            3.24e+003    0          
     Persistence Time: 73.9 hr

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