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Search term: 10214132 (Found by CSID)
ChemSpider 2D Image | colpol | C17H16Br2O4

colpol

  • Molecular FormulaC17H16Br2O4
  • Average mass444.115 Da
  • Monoisotopic mass441.941528 Da
  • ChemSpider ID10214132

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Benzenediol, 2-bromo-5-[(2Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)-2-buten-1-yl]- [ACD/Index Name]
2-Brom-5-[(2Z)-4-(4-brom-2-hydroxy-5-methoxyphenyl)-2-buten-1-yl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
2-Bromo-5-[(2Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)-2-buten-1-yl]-1,3-benzenediol [ACD/IUPAC Name]
2-Bromo-5-[(2Z)-4-(4-bromo-2-hydroxy-5-méthoxyphényl)-2-butén-1-yl]-1,3-benzènediol [French] [ACD/IUPAC Name]
colpol
2-bromo-5-[(2Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)but-2-en-1-yl]benzene-1,3-diol
  • Miscellaneous

    • Chemical Class:

      An organobromine compound that is 2-bromobenzene-1,3-diol substituted at position 5 by a (2<stereo>Z</stereo>)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)but-2-en-1-yl group. It is isolated from the Red Sea alga <ital>Colpomenia sinuosa</ital> and exhibits cytotoxicity towards P388, A549, HT-29 and CV-1 tumor cells. ChEBI CHEBI:65652
      An organobromine compound that is 2-bromobenzene-1,3-diol substituted at position 5 by a (2Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)but-2-en-1-yl group. It is isolated from the Red Sea alga Colpomenia sinuosa and exhibits cytotoxicity towards P388, A549, HT-29 and CV-1 tumor cells. ChEBI CHEBI:65652
      An organobromine compound that is 2-bromobenzene-1,3-diol substituted at position 5 by a (2Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)but-2-en-1-yl group. It is isolated from the Red Sea; alga Colpomeni a sinuosa and exhibits cytotoxicity towards P388, A549, HT-29 and CV-1 tumor cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65652

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

Density: 1.7±0.1 g/cm3
Boiling Point: 560.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 293.0±28.7 °C
Index of Refraction: 1.668
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2343.83
ACD/KOC (pH 5.5): 8979.47
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1740.18
ACD/KOC (pH 7.4): 6666.83
Polar Surface Area: 70 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 261.2±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-012  (Modified Grain method)
    Subcooled liquid VP: 2.91E-010 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):  0.05357
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.814E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -15.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9041
   Biowin2 (Non-Linear Model)     :   0.3716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9070  (months      )
   Biowin4 (Primary Survey Model) :   2.9591  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0466
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4044
 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):  3.88E-008 Pa (2.91E-010 mm Hg)
  Log Koa (Koawin est  ): 21.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.3 
       Octanol/air (Koa) model:  4.91E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.5176 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 267.1176 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.675 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.830 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.103E+005
      Log Koc:  5.786 

 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 = 3.464 (BCF = 2908)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.186E+014  hours   (4.943E+012 days)
    Half-Life from Model Lake : 1.294E+015  hours   (5.393E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       1.21e-007       0.674        1000       
   Water     2.57            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  45.9            1.3e+004     0          
     Persistence Time: 5.11e+003 hr

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