ChemSpider 2D Image | FMP-API-1 | C13H14N2O2

FMP-API-1

  • Molecular FormulaC13H14N2O2
  • Average mass230.262 Da
  • Monoisotopic mass230.105530 Da
  • ChemSpider ID122355

More details:

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

16523-28-7 [RN]
2-amino-4-[(3-amino-4-hydroxyphenyl)methyl]phenol
3,3'-Diamino-4,4'-dihydroxydiphenylmethane
4,4'-Methylenbis(2-aminophenol) [German] [ACD/IUPAC Name]
4,4'-Methylenebis(2-aminophenol) [ACD/IUPAC Name]
4,4'-Méthylènebis(2-aminophénol) [French] [ACD/IUPAC Name]
Bis(3-amino-4-hydroxyphenyl)methane
FMP-API-1
Phenol, 4,4'-methylenebis[2-amino- [ACD/Index Name]
[16523-28-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00443347 [DBID]
CBDivE_001802 [DBID]
ZINC03877364 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 468.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 237.0±28.7 °C
    Index of Refraction: 1.728
    Molar Refractivity: 67.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 6
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 0.65
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 2.94
    ACD/KOC (pH 5.5): 68.82
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 4.00
    ACD/KOC (pH 7.4): 93.79
    Polar Surface Area: 93 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 74.4±3.0 dyne/cm
    Molar Volume: 170.3±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-010  (Modified Grain method)
    Subcooled liquid VP: 3.88E-008 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):  2748
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-019  atm-m3/mole
   Group Method:   2.39E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.581E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -16.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4567
   Biowin2 (Non-Linear Model)     :   0.1570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4583  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1662
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2525
 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):  5.17E-006 Pa (3.88E-008 mm Hg)
  Log Koa (Koawin est  ): 17.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.58 
       Octanol/air (Koa) model:  1.53E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2140 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.353E+004
      Log Koc:  4.131 

 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 = 0.240 (BCF = 1.739)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.717E+015  hours   (1.549E+014 days)
    Half-Life from Model Lake : 4.055E+016  hours   (1.69E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       8.65e-011       1.28         1000       
   Water     37.7            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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