ChemSpider 2D Image | Amidol | C6H8N2O

Amidol

  • Molecular FormulaC6H8N2O
  • Average mass124.141 Da
  • Monoisotopic mass124.063660 Da
  • ChemSpider ID6996

More details:



Featured data source



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

Amidol [Wiki]
2,4-Diaminophenol [ACD/IUPAC Name]
2,4-Diaminophenol [German] [ACD/IUPAC Name]
2,4-Diaminophénol [French] [ACD/IUPAC Name]
202-459-4 [EINECS]
95-86-3 [RN]
Acrol
H691WBT7OS
Phenol, 2,4-diamino- [ACD/Index Name]
"2,4-DIAMINOPHENOL"
More...

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

AI3-01551 [DBID]
AIDS025968 [DBID]
AIDS-025968 [DBID]
BRN 0508475 [DBID]
BRN 1099260 [DBID]
CCRIS 4693 [DBID]
CCRIS 722 [DBID]
FEMA No. 3595 [DBID]
HSDB 5296 [DBID]
NCGC00091587-01 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 347.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 163.9±25.1 °C
Index of Refraction: 1.723
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -1.29
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.54
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.43
Polar Surface Area: 72 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 77.2±3.0 dyne/cm
Molar Volume: 92.4±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) =  -0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000184  (Modified Grain method)
    MP  (exp database):  79 dec deg C
    Subcooled liquid VP: 0.000601 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):  5.372e+005
       log Kow used: -0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89421 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-014  atm-m3/mole
   Group Method:   1.09E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.595E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.87  (KowWin est)
  Log Kaw used:  -11.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3368
   Biowin2 (Non-Linear Model)     :   0.1598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7113  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1163
   Biowin6 (MITI Non-Linear Model):   0.0652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0749
 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):  0.0801 Pa (0.000601 mm Hg)
  Log Koa (Koawin est  ): 10.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-005 
       Octanol/air (Koa) model:  0.0116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00135 
       Mackay model           :  0.00299 
       Octanol/air (Koa) model:  0.48 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.9
      Log Koc:  2.079 

 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: -0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.985E+009  hours   (2.494E+008 days)
    Half-Life from Model Lake : 6.529E+010  hours   (2.72E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.53e-006       1.28         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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