ChemSpider 2D Image | 1-(2,3-Dimethyl-1-aziridinyl)-3-(2-nitro-1H-imidazol-1-yl)-2-propanol | C10H16N4O3

1-(2,3-Dimethyl-1-aziridinyl)-3-(2-nitro-1H-imidazol-1-yl)-2-propanol

  • Molecular FormulaC10H16N4O3
  • Average mass240.259 Da
  • Monoisotopic mass240.122238 Da
  • ChemSpider ID106758

More details:

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

1-(2,3-Dimethyl-1-aziridinyl)-3-(2-nitro-1H-imidazol-1-yl)-2-propanol [ACD/IUPAC Name]
1-(2,3-Dimethyl-1-aziridinyl)-3-(2-nitro-1H-imidazol-1-yl)-2-propanol [German] [ACD/IUPAC Name]
1-(2,3-Diméthyl-1-aziridinyl)-3-(2-nitro-1H-imidazol-1-yl)-2-propanol [French] [ACD/IUPAC Name]
1H-Imidazole-1-ethanol, α-((2,3-dimethyl-1-aziridinyl)methyl)-2-nitro-
1H-Imidazole-1-ethanol, α-((2,3-dimethyl-1-aziridinyl)methyl)-2-nitro-, cis-
1H-Imidazole-1-ethanol, α-[(2,3-dimethyl-1-aziridinyl)methyl]-2-nitro- [ACD/Index Name]
cis-α-((2,3-Dimethyl-1-aziridinyl)methyl)-2-nitro-1H-imidazole-1-ethanol
α-((2,3-Dimethyl-1-aziridinyl)methyl)-2-nitro-1H-imidazole-1-ethanol
1-(2-Nitro-1-imidazoly)-3-(2,3-dimethylaziridino)-2-propanol
1H-IMIDAZOLE-1-ETHANOL,A-[[(2R,3R)-2,3-DIMETHYL-1-AZIRIDINYL]METHYL]-2-NITRO-,REL-

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

AIDS160256 [DBID]
AIDS-160256 [DBID]
NSC600667 [DBID]
NSC601351 [DBID]
RSU 1164 [DBID]
Rsu 1165 [DBID]
Rsu-1164 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 457.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 230.4±31.5 °C
Index of Refraction: 1.662
Molar Refractivity: 60.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.39
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.85
Polar Surface Area: 87 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 163.8±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-009  (Modified Grain method)
    Subcooled liquid VP: 1.31E-007 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):  1.657e+005
       log Kow used: -0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4037e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.280E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -12.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2816
   Biowin2 (Non-Linear Model)     :   0.0177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2342  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0236
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7050
 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):  1.75E-005 Pa (1.31E-007 mm Hg)
  Log Koa (Koawin est  ): 12.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.483 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.861 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9669 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.56
      Log Koc:  1.390 

 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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+011  hours   (4.817E+009 days)
    Half-Life from Model Lake : 1.261E+012  hours   (5.255E+010 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       9.78e-007       7.56         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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