ChemSpider 2D Image | 8-Chloro-5-methoxy-2,7-dimethyl-2-(4-methyl-3-penten-1-yl)-2H-chromene | C18H23ClO2

8-Chloro-5-methoxy-2,7-dimethyl-2-(4-methyl-3-penten-1-yl)-2H-chromene

  • Molecular FormulaC18H23ClO2
  • Average mass306.827 Da
  • Monoisotopic mass306.138672 Da
  • ChemSpider ID9855810

More details:

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

2H-1-Benzopyran, 8-chloro-5-methoxy-2,7-dimethyl-2-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
8-Chlor-5-methoxy-2,7-dimethyl-2-(4-methyl-3-penten-1-yl)-2H-chromen [German] [ACD/IUPAC Name]
8-Chloro-5-methoxy-2,7-dimethyl-2-(4-methyl-3-penten-1-yl)-2H-chromene [ACD/IUPAC Name]
8-Chloro-5-méthoxy-2,7-diméthyl-2-(4-méthyl-3-pentén-1-yl)-2H-chromène [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 411.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 127.3±23.9 °C
Index of Refraction: 1.525
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 6.35
ACD/BCF (pH 5.5): 39184.25
ACD/KOC (pH 5.5): 67504.45
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 39184.25
ACD/KOC (pH 7.4): 67504.45
Polar Surface Area: 18 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 288.3±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-006  (Modified Grain method)
    Subcooled liquid VP: 4.39E-005 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):  0.007562
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0078068 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.333E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -2.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5536
   Biowin2 (Non-Linear Model)     :   0.4967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9113  (months      )
   Biowin4 (Primary Survey Model) :   3.1720  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4323
   Biowin6 (MITI Non-Linear Model):   0.1133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4985
 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):  0.00585 Pa (4.39E-005 mm Hg)
  Log Koa (Koawin est  ): 10.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000513 
       Octanol/air (Koa) model:  0.00328 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0182 
       Mackay model           :  0.0394 
       Octanol/air (Koa) model:  0.208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.1328 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.056 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.591 Min
   Fraction sorbed to airborne particulates (phi): 0.0288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.802E+004
      Log Koc:  4.580 

 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 = 4.501 (BCF = 3.171e+004)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.76  hours   (1.449 days)
    Half-Life from Model Lake :      526.1  hours   (21.92 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00363         0.346        1000       
   Water     1.5             1.44e+003    1000       
   Soil      30.2            2.88e+003    1000       
   Sediment  68.3            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

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