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ChemSpider 2D Image | 2,2-Dimethyl-4-pentenal | C7H12O

2,2-Dimethyl-4-pentenal

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID71939

More details:






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

2,2-Dimethyl-4-pentenal [ACD/IUPAC Name]
2,2-Dimethyl-4-pentenal [German] [ACD/IUPAC Name]
2,2-Diméthyl-4-penténal [French] [ACD/IUPAC Name]
2,2-dimethylpent-4-enal
226-834-7 [EINECS]
4-Pentenal, 2,2-dimethyl- [ACD/Index Name]
5497-67-6 [RN]
"2,2-DIMETHYLPENT-4-ENAL"
1-ethyl-6-(4-methylphenyl)pyrrolo[1,2-a]imidazole
2, 2-Dimethyl-4-pentenal
More...

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

MFCD00010699 [DBID]
290971_ALDRICH [DBID]
AI3-28334 [DBID]
NSC14676 [DBID]
ZINC01653149 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 134.2±9.0 °C at 760 mmHg
Vapour Pressure: 8.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.2±3.0 kJ/mol
Flash Point: 18.3±0.0 °C
Index of Refraction: 1.417
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 18.00
ACD/KOC (pH 5.5): 275.52
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 18.00
ACD/KOC (pH 7.4): 275.52
Polar Surface Area: 17 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 24.4±3.0 dyne/cm
Molar Volume: 136.5±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1929
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6382.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.483E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -2.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7948
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7615  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9262
   Biowin6 (MITI Non-Linear Model):   0.9518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2707
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.21E+003 Pa (9.05 mm Hg)
  Log Koa (Koawin est  ): 4.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-009 
       Octanol/air (Koa) model:  3.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.98E-008 
       Mackay model           :  1.99E-007 
       Octanol/air (Koa) model:  2.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7633 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.480 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): 1.44E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.34
      Log Koc:  1.349 

 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 = 0.872 (BCF = 7.454)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.000208 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.062  hours
    Half-Life from Model Lake :      133.1  hours   (5.547 days)

 Removal In Wastewater Treatment:
    Total removal:              11.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                9.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.11            4.08         1000       
   Water     32.3            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 280 hr




                    

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