ChemSpider 2D Image | 1-[(2-Methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]-3-(1-piperidinyl)-2-propanol | C12H20N4O3S

1-[(2-Methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]-3-(1-piperidinyl)-2-propanol

  • Molecular FormulaC12H20N4O3S
  • Average mass300.377 Da
  • Monoisotopic mass300.125610 Da
  • ChemSpider ID492535

More details:

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

1-[(2-Methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-3-(piperidin-1-yl)propan-2-ol
1-[(2-Methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]-3-(1-piperidinyl)-2-propanol [ACD/IUPAC Name]
1-[(2-Methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]-3-(1-piperidinyl)-2-propanol [German] [ACD/IUPAC Name]
1-[(2-Méthyl-5-nitro-1H-imidazol-4-yl)sulfanyl]-3-(1-pipéridinyl)-2-propanol [French] [ACD/IUPAC Name]
1-Piperidineethanol, α-[[(2-methyl-4-nitro-1H-imidazol-5-yl)thio]methyl]-
1-Piperidineethanol, α-[[(2-methyl-5-nitro-1H-imidazol-4-yl)thio]methyl]- [ACD/Index Name]
1-(2-Methyl-5-nitro-3H-imidazol-4-ylsulfanyl)-3-piperidin-1-yl-propan-2-ol
1-[(2-Methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-3-(1-piperidinyl)-2-propanol
1-[(2-methyl-4-nitro-1H-imidazol-5-yl)thio]-3-(1-piperidinyl)-2-propanol
1-[(2-METHYL-5-NITRO-3H-IMIDAZOL-4-YL)SULFANYL]-3-(PIPERIDIN-1-YL)PROPAN-2-OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02748328 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 569.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 298.5±30.1 °C
Index of Refraction: 1.618
Molar Refractivity: 77.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.90
Polar Surface Area: 123 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 70.3±5.0 dyne/cm
Molar Volume: 221.3±5.0 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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-013  (Modified Grain method)
    Subcooled liquid VP: 8.65E-011 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):  2706
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81937 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 :   1.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -15.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3076
   Biowin2 (Non-Linear Model)     :   0.0135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1961  (months      )
   Biowin4 (Primary Survey Model) :   3.0789  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1045
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4058
 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):  1.15E-008 Pa (8.65E-011 mm Hg)
  Log Koa (Koawin est  ): 16.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  260 
       Octanol/air (Koa) model:  1.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.8006 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.9
      Log Koc:  2.217 

 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 = -0.203 (BCF = 0.6273)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.463E+013  hours   (2.693E+012 days)
    Half-Life from Model Lake : 7.051E+014  hours   (2.938E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.12e-006       1.63         1000       
   Water     34.8            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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