ChemSpider 2D Image | HMPB | C12H16O5

HMPB

  • Molecular FormulaC12H16O5
  • Average mass240.252 Da
  • Monoisotopic mass240.099777 Da
  • ChemSpider ID3849360

More details:

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

136849-75-7 [RN]
4-(4-Hydroxymethyl-3-methoxyphenoxy)butyric acid
4-[4-(Hydroxymethyl)-3-methoxyphenoxy]butanoic acid [ACD/IUPAC Name]
4-[4-(Hydroxymethyl)-3-methoxyphenoxy]butansäure [German] [ACD/IUPAC Name]
Acide 4-[4-(hydroxyméthyl)-3-méthoxyphénoxy]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[4-(hydroxymethyl)-3-methoxyphenoxy]- [ACD/Index Name]
HMPB
MFCD00153508
[136849-75-7] [RN]
4-(3-METHOXY-4-HYDROXYMETHYL)PHENOXYBUTYRIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7876149 [DBID]
55707_FLUKA [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: 465.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 180.5±20.8 °C
Index of Refraction: 1.542
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.01
ACD/LogD (pH 7.4): -1.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 195.4±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-008  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  1.186e+004
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12371 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-015  atm-m3/mole
   Group Method:   5.73E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.105E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -12.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1284
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0766  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1704  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8478
   Biowin6 (MITI Non-Linear Model):   0.8719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2164
 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):  3.57E-005 Pa (2.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.084 
       Octanol/air (Koa) model:  17.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.752 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.6489 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.584E+010  hours   (6.599E+008 days)
    Half-Life from Model Lake : 1.728E+011  hours   (7.199E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       5.56e-006       1.18         1000       
   Water     29.5            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 649 hr

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