ChemSpider 2D Image | 2-(Bis(2-hydroxyethyl)amino)-5-nitrophenol | C10H14N2O5

2-(Bis(2-hydroxyethyl)amino)-5-nitrophenol

  • Molecular FormulaC10H14N2O5
  • Average mass242.229 Da
  • Monoisotopic mass242.090271 Da
  • ChemSpider ID36916

More details:






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

2-(Bis(2-hydroxyethyl)amino)-5-nitrophenol
2-[Bis(2-hydroxyethyl)amino]-5-nitrophenol [ACD/IUPAC Name]
2-[Bis(2-hydroxyethyl)amino]-5-nitrophenol [German] [ACD/IUPAC Name]
2-[Bis(2-hydroxyéthyl)amino]-5-nitrophénol [French] [ACD/IUPAC Name]
258-002-4 [EINECS]
52551-67-4 [RN]
Phenol, 2-[bis(2-hydroxyethyl)amino]-5-nitro- [ACD/Index Name]
2-(2-(2-hydroxyethoxy)-4-nitrophenylamino)ethanol
2-(bis(2-hydroxyethyl)amino)-5-nitro-phenol
2,2'-((2-Hydroxy-4-nitrophenyl)imino)bis(ethanol)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

YY8A051A3X [DBID]
HSDB 4336 [DBID]
NCI-C56019 [DBID]
UNII:YY8A051A3X [DBID]
UNII-YY8A051A3X [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 460.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 232.4±28.7 °C
Index of Refraction: 1.662
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 41.06
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.92
Polar Surface Area: 110 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 78.2±3.0 dyne/cm
Molar Volume: 165.7±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-010  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  8944
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.639E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -14.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5552
   Biowin2 (Non-Linear Model)     :   0.1173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3279
   Biowin6 (MITI Non-Linear Model):   0.0417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2889
 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):  2.27E-006 Pa (1.7E-008 mm Hg)
  Log Koa (Koawin est  ): 15.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4394 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (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: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+013  hours   (4.58E+011 days)
    Half-Life from Model Lake : 1.199E+014  hours   (4.996E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.2e-008        6.05         1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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