ChemSpider 2D Image | 1-[(2-Hydroxyethyl)amino]-3-(2-nitro-1H-imidazol-1-yl)-2-propanol | C8H14N4O4

1-[(2-Hydroxyethyl)amino]-3-(2-nitro-1H-imidazol-1-yl)-2-propanol

  • Molecular FormulaC8H14N4O4
  • Average mass230.221 Da
  • Monoisotopic mass230.101501 Da
  • ChemSpider ID113003

More details:






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

1-[(2-Hydroxyethyl)amino]-3-(2-nitro-1H-imidazol-1-yl)-2-propanol [ACD/IUPAC Name]
1-[(2-Hydroxyethyl)amino]-3-(2-nitro-1H-imidazol-1-yl)-2-propanol [German] [ACD/IUPAC Name]
1-[(2-Hydroxyéthyl)amino]-3-(2-nitro-1H-imidazol-1-yl)-2-propanol [French] [ACD/IUPAC Name]
1-[(2-hydroxyethyl)amino]-3-(2-nitro-1h-imidazol-1-yl)propan-2-ol
1H-Imidazole-1-ethanol, α-(((2-hydroxyethyl)amino)methyl)-2-nitro-
1H-Imidazole-1-ethanol, α-[[(2-hydroxyethyl)amino]methyl]-2-nitro- [ACD/Index Name]
1-(2-Hydroxy-ethylamino)-3-(2-nitro-imidazol-1-yl)-propan-2-ol
1-[(2-HYDROXYETHYL)AMINO]-3-(2-NITROIMIDAZOL-1-YL)PROPAN-2-OL
1H-IMIDAZOLE-1-ETHANOL,A-(((2-HYDROXYETHYL)AMINO)METHYL)-2-NITRO-
99464-91-2 [RN]

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

NSC358271 [DBID]
Rsu 1137 [DBID]
Rsu-1137 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 533.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 276.6±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 54.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.91
ACD/LogD (pH 5.5): -3.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 116 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 67.6±7.0 dyne/cm
Molar Volume: 153.1±7.0 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) =  -1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    Subcooled liquid VP: 6.6E-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):  1e+006
       log Kow used: -1.70 (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
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.605E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.70  (KowWin est)
  Log Kaw used:  -14.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8042
   Biowin2 (Non-Linear Model)     :   0.6402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8652  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3586
   Biowin6 (MITI Non-Linear Model):   0.0501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8121
 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):  8.8E-007 Pa (6.6E-009 mm Hg)
  Log Koa (Koawin est  ): 12.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41 
       Octanol/air (Koa) model:  0.537 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.5896 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (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: -1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.984E+012  hours   (1.66E+011 days)
    Half-Life from Model Lake : 4.346E+013  hours   (1.811E+012 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       8.73e-007       2.46         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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