Found 1 result

Search term: HHBMAADIVDZLKY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-(((2-((2-Aminoethyl)amino)ethyl)amino)methyl)phenol | C11H19N3O

2-(((2-((2-Aminoethyl)amino)ethyl)amino)methyl)phenol

  • Molecular FormulaC11H19N3O
  • Average mass209.288 Da
  • Monoisotopic mass209.152817 Da
  • ChemSpider ID142368

More details:

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

2-(((2-((2-Aminoethyl)amino)ethyl)amino)methyl)phenol
2-[({2-[(2-Aminoethyl)amino]ethyl}amino)methyl]phenol [ACD/IUPAC Name]
2-[({2-[(2-Aminoethyl)amino]ethyl}amino)methyl]phenol [German] [ACD/IUPAC Name]
2-[({2-[(2-Aminoéthyl)amino]éthyl}amino)méthyl]phénol [French] [ACD/IUPAC Name]
2-[[[2-[(2-aminoethyl)amino]ethyl]amino]methyl]phenol
264-835-4 [EINECS]
64349-34-4 [RN]
Phenol, 2-[[[2-[(2-aminoethyl)amino]ethyl]amino]methyl]- [ACD/Index Name]
(((2-((2-Aminoethyl)amino)ethyl)amino)methyl)phenol
51505-90-9 [RN]
More...

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

UP 583 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 385.1±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 186.7±23.7 °C
Index of Refraction: 1.564
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.40
ACD/LogD (pH 5.5): -4.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 191.5±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-006  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  1e+006
       log Kow used: -0.44 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.435E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -15.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2252
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8664  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7153  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4284
   Biowin6 (MITI Non-Linear Model):   0.1409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1636
 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):  0.00381 Pa (2.86E-005 mm Hg)
  Log Koa (Koawin est  ): 15.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000787 
       Octanol/air (Koa) model:  381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0276 
       Mackay model           :  0.0592 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.1655 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0434 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8065
      Log Koc:  3.907 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.481E+014  hours   (6.17E+012 days)
    Half-Life from Model Lake : 1.615E+015  hours   (6.731E+013 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       1.39e-010       1.07         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

Click to predict properties on the Chemicalize site


Advertisement