ChemSpider 2D Image | Ranitidine N-Oxide | C13H22N4O4S

Ranitidine N-Oxide

  • Molecular FormulaC13H22N4O4S
  • Average mass330.403 Da
  • Monoisotopic mass330.136169 Da
  • ChemSpider ID2298463

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-{2-[({5-[(Dimethylnitroryl)methyl]-2-furyl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitro-1,1-ethendiamin [German] [ACD/IUPAC Name]
(E)-N-{2-[({5-[(Dimethylnitroryl)methyl]-2-furyl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitro-1,1-ethenediamine [ACD/IUPAC Name]
(E)-N-{2-[({5-[(Diméthylnitroryl)méthyl]-2-furyl}méthyl)sulfanyl]éthyl}-N'-méthyl-2-nitro-1,1-éthènediamine [French] [ACD/IUPAC Name]
Amine oxide, dimethyl[[5-[[[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethyl]thio]methyl]-2-furanyl]methyl]- [ACD/Index Name]
Ranitidine N-Oxide
1,1-Ethenediamine, N-(2-(((5-((dimethyloxidoamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-2-nitro-
N,N-dimethyl-1-(5-{[(2-{[(1E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methanamine oxide
N,N-DIMETHYL-1-(5-{[(2-{[(E)-1-(METHYLAMINO)-2-NITROETHENYL]AMINO}ETHYL)SULFANYL]METHYL}FURAN-2-YL)METHANAMINE OXIDE
N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide
N,N-dimethyl-1-[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K131L1Z4KY [DBID]
UNII:K131L1Z4KY [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: -1.54
ACD/LogD (pH 5.5): -0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.41
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.17
Polar Surface Area: 125 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-017  (Modified Grain method)
    Subcooled liquid VP: 4.51E-014 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: -2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5264e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.352E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.77  (KowWin est)
  Log Kaw used:  -22.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8974
   Biowin2 (Non-Linear Model)     :   0.6277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5157  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2052
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2872
 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):  6.01E-012 Pa (4.51E-014 mm Hg)
  Log Koa (Koawin est  ): 20.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E+005 
       Octanol/air (Koa) model:  2.86E+007 
   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 = 296.1043 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.008 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.017500 E-17 cm3/molecule-sec
      Half-Life =    65.486 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.962E+004
      Log Koc:  4.598 

 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: -2.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.994E+021  hours   (1.247E+020 days)
    Half-Life from Model Lake : 3.266E+022  hours   (1.361E+021 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       1.82e-010       0.866        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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