ChemSpider 2D Image | 2-({4-[Ethyl(2-hydroxyethyl)amino]-2-nitrophenyl}amino)ethanol | C12H19N3O4

2-({4-[Ethyl(2-hydroxyethyl)amino]-2-nitrophenyl}amino)ethanol

  • Molecular FormulaC12H19N3O4
  • Average mass269.297 Da
  • Monoisotopic mass269.137543 Da
  • ChemSpider ID9315264

More details:

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

104516-93-0 [RN]
2-({4-[Ethyl(2-hydroxyethyl)amino]-2-nitrophenyl}amino)ethanol [ACD/IUPAC Name]
2-({4-[Ethyl(2-hydroxyethyl)amino]-2-nitrophenyl}amino)ethanol [German] [ACD/IUPAC Name]
2-({4-[Éthyl(2-hydroxyéthyl)amino]-2-nitrophényl}amino)éthanol [French] [ACD/IUPAC Name]
2-[[4-[Ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]amino]ethanol
Ethanol, 2-[[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]amino]- [ACD/Index Name]
2-((4-(Ethyl(2-hydroxyethyl)amino)-2-nitrophenyl)amino)ethanol
2-[[4-[ETHYL(2-HYDROXYETHYL)AMINO]-2-NITROPHENYL]AMINO]-ETHANOL
2-{4-[Ethyl(2-hydroxyethyl)amino]-2-nitroanilino}ethan-1-ol
ETHANOL 2-[[4-[ETHYL(2-HYDROXYETHYL)AMINO]-2-NITROPHENYL]AMINO]-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 515.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 265.6±30.1 °C
Index of Refraction: 1.645
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 3.77
ACD/KOC (pH 5.5): 73.08
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.70
ACD/KOC (pH 7.4): 149.52
Polar Surface Area: 102 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 203.3±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-010  (Modified Grain method)
    Subcooled liquid VP: 8.31E-009 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):  1935
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.644E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -12.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1927
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2133  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0753
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7010
 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):  1.11E-006 Pa (8.31E-009 mm Hg)
  Log Koa (Koawin est  ): 13.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71 
       Octanol/air (Koa) model:  4.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5230 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (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 = -0.467 (BCF = 0.341)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.368E+010  hours   (2.236E+009 days)
    Half-Life from Model Lake : 5.856E+011  hours   (2.44E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.96e-005       4.31         1000       
   Water     38.8            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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