Found 1 result

Search term: HCEPQVVZEUZILC-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1,1'-(6-Methoxy-1-hexene-1,1-diyl)bis[3-chloro-4-methoxy-5-(methoxymethyl)benzene] | C25H32Cl2O5

1,1'-(6-Methoxy-1-hexene-1,1-diyl)bis[3-chloro-4-methoxy-5-(methoxymethyl)benzene]

  • Molecular FormulaC25H32Cl2O5
  • Average mass483.425 Da
  • Monoisotopic mass482.162689 Da
  • ChemSpider ID2278737

More details:

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

1,1'-(6-Methoxy-1-hexen-1,1-diyl)bis[3-chlor-4-methoxy-5-(methoxymethyl)benzol] [German] [ACD/IUPAC Name]
1,1'-(6-Methoxy-1-hexene-1,1-diyl)bis[3-chloro-4-methoxy-5-(methoxymethyl)benzene] [ACD/IUPAC Name]
1,1'-(6-Méthoxy-1-hexène-1,1-diyl)bis[3-chloro-4-méthoxy-5-(méthoxyméthyl)benzène] [French] [ACD/IUPAC Name]
1,1'-(6-methoxyhex-1-ene-1,1-diyl)bis[3-chloro-4-methoxy-5-(methoxymethyl)benzene]
1-Chloro-5-{1-[3-chloro-4-methoxy-5-(methoxymethyl)phenyl]-6-methoxyhex-1-enyl}-2-methoxy-3-(methoxymethyl)benzene
Benzene, 1,1'-(6-methoxy-1-hexen-1-ylidene)bis[3-chloro-4-methoxy-5-(methoxymethyl)- [ACD/Index Name]
1-chloro-5-[1-(3-chloro-4-methoxy-5-methoxymethylphenyl)-6-methoxy-1-hexenyl]-2-methoxy-3-methoxymethylbenzene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL323427/

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

AIDS210613 [DBID]
AIDS-210613 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 578.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 160.8±30.2 °C
Index of Refraction: 1.538
Molar Refractivity: 131.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20589.46
ACD/KOC (pH 5.5): 42588.56
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20589.46
ACD/KOC (pH 7.4): 42588.56
Polar Surface Area: 46 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 419.5±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-009 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):  0.006985
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.284E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -10.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6257
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5754  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1915
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1480
 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):  1.17E-006 Pa (8.76E-009 mm Hg)
  Log Koa (Koawin est  ): 16.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57 
       Octanol/air (Koa) model:  3.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.5769 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.056 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6088
      Log Koc:  3.784 

 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 = 3.913 (BCF = 8193)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.572E+008  hours   (3.155E+007 days)
    Half-Life from Model Lake : 8.261E+009  hours   (3.442E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.000202        0.156        1000       
   Water     1.31            4.32e+003    1000       
   Soil      57.6            8.64e+003    1000       
   Sediment  41              3.89e+004    0          
     Persistence Time: 1.16e+004 hr

Click to predict properties on the Chemicalize site


Advertisement