ChemSpider 2D Image | 4-(Aminomethyl)-1,3-benzenediol | C7H9NO2

4-(Aminomethyl)-1,3-benzenediol

  • Molecular FormulaC7H9NO2
  • Average mass139.152 Da
  • Monoisotopic mass139.063324 Da
  • ChemSpider ID111278

More details:

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

1,3-Benzenediol, 4-(aminomethyl)- [ACD/Index Name]
4-(Aminomethyl)-1,3-benzenediol [ACD/IUPAC Name]
4-(Aminométhyl)-1,3-benzènediol [French] [ACD/IUPAC Name]
4-(Aminomethyl)-1,3-benzoldiol [German] [ACD/IUPAC Name]
4-(Aminomethyl)benzene-1,3-diol
63452-56-2 [RN]
(2,5-Dimethoxy-pyrimidin-4-yl)-hydrazine
2,4-Dhba
2,4-dihydroxy benzyl amine
2,4-Dihydroxybenzylamin
More...

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

CCRIS 4693 [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: 334.0±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 155.8±19.3 °C
    Index of Refraction: 1.644
    Molar Refractivity: 38.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.37
    ACD/LogD (pH 5.5): -3.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 66.2±3.0 dyne/cm
    Molar Volume: 106.3±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000424 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):  1e+006
       log Kow used: 0.11 (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:
       Aliphatic Amines
       Phenols
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.463E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -12.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0667
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0289  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7696  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4289
   Biowin6 (MITI Non-Linear Model):   0.3628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8812
 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):  0.0565 Pa (0.000424 mm Hg)
  Log Koa (Koawin est  ): 12.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-005 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00191 
       Mackay model           :  0.00423 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.9662 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1042
      Log Koc:  3.018 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+011  hours   (4.347E+009 days)
    Half-Life from Model Lake : 1.138E+012  hours   (4.742E+010 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       1.55e-007       1.12         1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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