ChemSpider 2D Image | Lactaroviolin | C15H14O

Lactaroviolin

  • Molecular FormulaC15H14O
  • Average mass210.271 Da
  • Monoisotopic mass210.104462 Da
  • ChemSpider ID110188

More details:

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

1-Azulenecarboxaldehyde, 4-methyl-7-(1-methylethenyl)- [ACD/Index Name]
1-Formyl-4-methyl-7-isopropenylazulene
4-Methyl-7-(1-methylethenyl)-1-azulenecarboxaldehyde
7-Isopropenyl-4-methyl-1-azulencarbaldehyd [German] [ACD/IUPAC Name]
7-Isopropenyl-4-methyl-1-azulenecarbaldehyde [ACD/IUPAC Name]
7-Isopropényl-4-méthyl-1-azulènecarbaldéhyde [French] [ACD/IUPAC Name]
7-Isopropenyl-4-methyl-1-azulenecarboxaldehyde
7-isopropenyl-4-methyl-azulene-1-carbaldehyde
85-33-6 [RN]
Lactaroviolin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C37I306S05 [DBID]
C09696 [DBID]
CCRIS 3672 [DBID]
UNII:C37I306S05 [DBID]
UNII-C37I306S05 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 363.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 200.2±5.5 °C
Index of Refraction: 1.626
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 440.79
ACD/KOC (pH 5.5): 2718.61
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 440.79
ACD/KOC (pH 7.4): 2718.61
Polar Surface Area: 17 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 197.3±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000185  (Modified Grain method)
    Subcooled liquid VP: 0.000784 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):  6.314
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.107E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -2.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9321
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7568  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5421
   Biowin6 (MITI Non-Linear Model):   0.3629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2848
 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):  0.105 Pa (0.000784 mm Hg)
  Log Koa (Koawin est  ): 6.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-005 
       Octanol/air (Koa) model:  2.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00104 
       Mackay model           :  0.00229 
       Octanol/air (Koa) model:  0.000188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 347.7949 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.143 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.659599 E-17 cm3/molecule-sec
      Half-Life =     0.108 Days (at 7E11 mol/cm3)
      Half-Life =      2.580 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3024
      Log Koc:  3.481 

 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 = 2.715 (BCF = 518.9)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.51  hours
    Half-Life from Model Lake :      268.9  hours   (11.21 days)

 Removal In Wastewater Treatment:
    Total removal:              53.92  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.82  percent
    Total to Air:                1.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0672          0.574        1000       
   Water     19.9            360          1000       
   Soil      73.3            720          1000       
   Sediment  6.68            3.24e+003    0          
     Persistence Time: 471 hr

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