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Search term: VUIWFNRBSGUSIN (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 1-Methyl-4-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxaldehyde | C14H22O

1-Methyl-4-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxaldehyde

  • Molecular FormulaC14H22O
  • Average mass206.324 Da
  • Monoisotopic mass206.167068 Da
  • ChemSpider ID86289

More details:






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

1-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-carbaldehyd [German] [ACD/IUPAC Name]
1-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexene-1-carbaldehyde [ACD/IUPAC Name]
1-Méthyl-4-(4-méthyl-3-pentén-1-yl)-3-cyclohexène-1-carbaldéhyde [French] [ACD/IUPAC Name]
1-Methyl-4-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxaldehyde
257-942-2 [EINECS]
3-Cyclohexene-1-carboxaldehyde, 1-methyl-4- (4-methyl-3-pentenyl)-
3-Cyclohexene-1-carboxaldehyde, 1-methyl-4-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
3-Cyclohexene-1-carboxaldehyde, 1-methyl-4-(4-methyl-3-pentenyl)-
4-(4-Methyl-3-pentenyl)-1-methyl-3-cyclohexene-1-carboxaldehyde
[52474-60-9]
More...

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

NSC 22288 [DBID]
NSC22288 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 280.3±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 98.7±19.6 °C
Index of Refraction: 1.515
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1315.59
ACD/KOC (pH 5.5): 5946.54
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1315.59
ACD/KOC (pH 7.4): 5946.54
Polar Surface Area: 17 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 219.8±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00262  (Modified Grain method)
    Subcooled liquid VP: 0.0042 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.512
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.704E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -1.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7500
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7489
   Biowin6 (MITI Non-Linear Model):   0.8015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0694
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.56 Pa (0.0042 mm Hg)
  Log Koa (Koawin est  ): 6.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36E-006 
       Octanol/air (Koa) model:  9.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000193 
       Mackay model           :  0.000428 
       Octanol/air (Koa) model:  7.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.9318 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1496
      Log Koc:  3.175 

 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 = 3.293 (BCF = 1965)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000966 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.336  hours
    Half-Life from Model Lake :      145.9  hours   (6.08 days)

 Removal In Wastewater Treatment:
    Total removal:              84.38  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    79.42  percent
    Total to Air:                4.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0145          0.254        1000       
   Water     6.86            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  23.5            8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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