ChemSpider 2D Image | 2-Methoxy-phloroglucinol | C7H8O4

2-Methoxy-phloroglucinol

  • Molecular FormulaC7H8O4
  • Average mass156.136 Da
  • Monoisotopic mass156.042252 Da
  • ChemSpider ID3509032

More details:

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

1,3,5-Benzenetriol, 2-methoxy- [ACD/Index Name]
2-Methoxy-1,3,5-benzenetriol [ACD/IUPAC Name]
2-Méthoxy-1,3,5-benzènetriol [French] [ACD/IUPAC Name]
2-Methoxy-1,3,5-benzoltriol [German] [ACD/IUPAC Name]
2-Methoxybenzene-1,3,5-triol
2-METHOXY-BENZENE-1,3,5-TRIOL
2-Methoxy-phloroglucinol
487-71-8 [RN]
IRETOL
MFCD00597045 [MDL number]

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

DivK1c_006159 [DBID]
KBio1_001103 [DBID]
KBio2_001095 [DBID]
KBio2_003663 [DBID]
KBio2_006231 [DBID]
KBio3_001217 [DBID]
KBioGR_002175 [DBID]
KBioSS_001095 [DBID]
SDCCGMLS-0066399.P001 [DBID]
SPBio_000183 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 323.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 149.2±22.3 °C
Index of Refraction: 1.628
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.54
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.90
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.49
Polar Surface Area: 70 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 108.7±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000121 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):  3.393e+004
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.293e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-016  atm-m3/mole
   Group Method:   8.10E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -13.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1526
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9651  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8187  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6524
   Biowin6 (MITI Non-Linear Model):   0.7438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9858
 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):  0.0161 Pa (0.000121 mm Hg)
  Log Koa (Koawin est  ): 14.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  40.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00667 
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2496 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  521.4
      Log Koc:  2.717 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.032E+010  hours   (3.763E+009 days)
    Half-Life from Model Lake : 9.853E+011  hours   (4.105E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.9e-007        1.28         1000       
   Water     37.8            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 587 hr

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