ChemSpider 2D Image | 2-[(3E)-5-Chloro-4-methyl-3-penten-1-yl]-6-[(2-methoxyethoxy)methoxy]-2,5,7,8-tetramethylchromane | C23H35ClO4

2-[(3E)-5-Chloro-4-methyl-3-penten-1-yl]-6-[(2-methoxyethoxy)methoxy]-2,5,7,8-tetramethylchromane

  • Molecular FormulaC23H35ClO4
  • Average mass410.975 Da
  • Monoisotopic mass410.222382 Da
  • ChemSpider ID8200156

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(3E)-5-Chlor-4-methyl-3-penten-1-yl]-6-[(2-methoxyethoxy)methoxy]-2,5,7,8-tetramethylchroman [German] [ACD/IUPAC Name]
2-[(3E)-5-Chloro-4-methyl-3-penten-1-yl]-6-[(2-methoxyethoxy)methoxy]-2,5,7,8-tetramethylchromane [ACD/IUPAC Name]
2-[(3E)-5-Chloro-4-méthyl-3-pentén-1-yl]-6-[(2-méthoxyéthoxy)méthoxy]-2,5,7,8-tétraméthylchromane [French] [ACD/IUPAC Name]
2H-1-Benzopyran, 2-[(3E)-5-chloro-4-methyl-3-penten-1-yl]-3,4-dihydro-6-[(2-methoxyethoxy)methoxy]-2,5,7,8-tetramethyl- [ACD/Index 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: 509.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 143.2±30.2 °C
Index of Refraction: 1.507
Molar Refractivity: 115.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 6.43
ACD/BCF (pH 5.5): 45204.87
ACD/KOC (pH 5.5): 74776.31
ACD/LogD (pH 7.4): 6.43
ACD/BCF (pH 7.4): 45204.87
ACD/KOC (pH 7.4): 74776.31
Polar Surface Area: 37 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 389.2±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) =  7.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-009  (Modified Grain method)
    Subcooled liquid VP: 2.33E-007 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):  0.0008326
       log Kow used: 7.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-009  atm-m3/mole
   Group Method:   1.12E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.072E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.61  (KowWin est)
  Log Kaw used:  -6.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0443
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4727  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8614  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3439
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1847
 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):  3.11E-005 Pa (2.33E-007 mm Hg)
  Log Koa (Koawin est  ): 14.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0966 
       Octanol/air (Koa) model:  30.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.777 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.3521 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.988 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.654375 E-17 cm3/molecule-sec
      Half-Life =     0.172 Days (at 7E11 mol/cm3)
      Half-Life =      4.133 Hrs
   Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7834
      Log Koc:  3.894 

 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 = 3.977 (BCF = 9479)
       log Kow used: 7.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.06E+004  hours   (441.7 days)
    Half-Life from Model Lake : 1.158E+005  hours   (4825 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0032          0.739        1000       
   Water     0.769           4.32e+003    1000       
   Soil      39.9            8.64e+003    1000       
   Sediment  59.3            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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