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ChemSpider 2D Image | MFCD00021959 | C8H9NO3

MFCD00021959

  • Molecular FormulaC8H9NO3
  • Average mass167.162 Da
  • Monoisotopic mass167.058243 Da
  • ChemSpider ID86387

More details:

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

13436-87-8 [RN]
2-Hydroxy-N-(hydroxymethyl)benzamid [German] [ACD/IUPAC Name]
2-Hydroxy-N-(hydroxymethyl)benzamide [ACD/IUPAC Name]
2-Hydroxy-N-(hydroxyméthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-hydroxy-N-(hydroxymethyl)- [ACD/Index Name]
MFCD00021959
N-(Hydroxymethyl)salicylamide
N-(HYDROXYMETHYL)-SALICYLAMIDE
0-10-00-00090 [Beilstein]
2-Hydroxy-N-hydroxymethyl-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2964257 [DBID]
NSC 30181 [DBID]
NSC30181 [DBID]
ZINC00394155 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 408.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 200.9±24.6 °C
    Index of Refraction: 1.605
    Molar Refractivity: 43.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): 0.45
    ACD/BCF (pH 5.5): 1.30
    ACD/KOC (pH 5.5): 41.88
    ACD/LogD (pH 7.4): 0.39
    ACD/BCF (pH 7.4): 1.13
    ACD/KOC (pH 7.4): 36.34
    Polar Surface Area: 70 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 125.7±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) =  0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-008  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  2.246e+005
       log Kow used: 0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.634E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -10.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1527
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9919  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9811  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6491
   Biowin6 (MITI Non-Linear Model):   0.7288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1260
 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):  7.13E-005 Pa (5.35E-007 mm Hg)
  Log Koa (Koawin est  ): 10.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  0.0142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.603 
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  0.531 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5638 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.687 (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: 0.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.628E+009  hours   (6.783E+007 days)
    Half-Life from Model Lake : 1.776E+010  hours   (7.4E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       3.09e-005       5.18         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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