ChemSpider 2D Image | Ecamsule Related Compound B | C8H8O3

Ecamsule Related Compound B

  • Molecular FormulaC8H8O3
  • Average mass152.147 Da
  • Monoisotopic mass152.047348 Da
  • ChemSpider ID68837

More details:






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

3006-96-0 [RN]
4-(Hydroxymethyl)benzoesäure [German] [ACD/IUPAC Name]
4-(Hydroxymethyl)benzoic acid [ACD/IUPAC Name]
Acide 4-(hydroxyméthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(hydroxymethyl)- [ACD/Index Name]
Ecamsule Related Compound B
Eprosartan related compound E
HMBA Linker;; 4-Hydroxythylbenzoic acid
QVR D1Q [WLN]
More...

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

9Z28L8STHD [DBID]
MFCD00017598 [DBID]
382639_ALDRICH [DBID]
55616_FLUKA [DBID]
CCRIS 4693 [DBID]
Enamine_005867 [DBID]
H5892_SIGMA [DBID]
M-16 [DBID]
UNII:9Z28L8STHD [DBID]
UNII-9Z28L8STHD [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Crystalline Powder Novochemy [NC-04305]
      White Powder Novochemy [NC-04305]
    • Safety:

      20/21/36/37/39 Novochemy [NC-04305]
      26-37 Alfa Aesar B22183
      36/37/38 Alfa Aesar B22183
      36/37/38 Novochemy [NC-04305]
      GHS07; GHS09 Novochemy [NC-04305]
      H315-H319-H335 Alfa Aesar B22183
      H332; H403 Novochemy [NC-04305]
      IRRITANT Matrix Scientific 072802
      P280g-P305+P351+P338 Alfa Aesar B22183
      P309+P311; P211; P242 Novochemy [NC-04305]
      R52/53 Novochemy [NC-04305]
      TBC SynQuest 2629-1-T9
      Warning Alfa Aesar B22183
      Warning Novochemy [NC-04305]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22183

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 347.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 178.1±19.7 °C
Index of Refraction: 1.600
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.45
ACD/LogD (pH 7.4): -1.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 115.8±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) =  0.96
    Log Kow (Exper. database match) =  0.93
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-006  (Modified Grain method)
    Subcooled liquid VP: 3.17E-005 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):  3.858e+004
       log Kow used: 0.93 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32396 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 :   4.38E-012  atm-m3/mole
   Group Method:   3.97E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.228E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (exp database)
  Log Kaw used:  -9.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0107
   Biowin2 (Non-Linear Model)     :   0.9877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1108  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7654  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7748
   Biowin6 (MITI Non-Linear Model):   0.8742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8454
 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):  0.00423 Pa (3.17E-005 mm Hg)
  Log Koa (Koawin est  ): 10.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00071 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.025 
       Mackay model           :  0.0537 
       Octanol/air (Koa) model:  0.483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7230 E-12 cm3/molecule-sec
      Half-Life =     1.869 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0394 (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: 0.93 (expkow database)

 Volatilization from Water:
    Henry LC:  3.97E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.819E+009  hours   (7.58E+007 days)
    Half-Life from Model Lake : 1.984E+010  hours   (8.269E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       9.19e-006       44.9         1000       
   Water     35.1            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 606 hr




                    

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