ChemSpider 2D Image | (Z)-N-Methyl-N'-{2-[({2-[(methylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfonyl]ethyl}-2-nitro-1,1-ethenediamine | C11H19N5O4S2

(Z)-N-Methyl-N'-{2-[({2-[(methylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfonyl]ethyl}-2-nitro-1,1-ethenediamine

  • Molecular FormulaC11H19N5O4S2
  • Average mass349.430 Da
  • Monoisotopic mass349.087830 Da
  • ChemSpider ID2298459
  • Double-bond stereo - Double-bond stereo


More details:






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

(Z)-N-Methyl-N'-{2-[({2-[(methylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfonyl]ethyl}-2-nitro-1,1-ethendiamin [German] [ACD/IUPAC Name]
(Z)-N-Methyl-N'-{2-[({2-[(methylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfonyl]ethyl}-2-nitro-1,1-ethenediamine [ACD/IUPAC Name]
(Z)-N-Méthyl-N'-{2-[({2-[(méthylamino)méthyl]-1,3-thiazol-4-yl}méthyl)sulfonyl]éthyl}-2-nitro-1,1-éthènediamine [French] [ACD/IUPAC Name]
1,1-Ethenediamine, N-methyl-N'-[2-[[[2-[(methylamino)methyl]-4-thiazolyl]methyl]sulfonyl]ethyl]-2-nitro-, (Z)- [ACD/Index Name]
(Z)-1-N-Methyl-1-N'-[2-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfonyl]ethyl]-2-nitroethene-1,1-diamine
1,1-Ethenediamine, N-methyl-N'-(2-(((2-((methylamino)methyl)-4-thiazolyl)methyl)sulfonyl)ethyl)-2-nitro-
1,1-ETHENEDIAMINE,N-METHYL-N'-[2-[[[2-[(METHYLAMINO)METHYL]-4-THIAZOLYL]METHYL]SULFONYL]ETHYL]-2-NITRO-
129927-19-1 [RN]
nizatidine sulfoxide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 595.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.7±30.1 °C
Index of Refraction: 1.576
Molar Refractivity: 85.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: -0.72
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.21
Polar Surface Area: 166 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 257.5±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) =  -2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-010  (Modified Grain method)
    Subcooled liquid VP: 3.92E-008 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: -2.67 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.972E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.67  (KowWin est)
  Log Kaw used:  -18.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0427
   Biowin2 (Non-Linear Model)     :   0.7984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2249
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0772
 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):  5.23E-006 Pa (3.92E-008 mm Hg)
  Log Koa (Koawin est  ): 15.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.574 
       Octanol/air (Koa) model:  1.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.7709 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.017500 E-17 cm3/molecule-sec
      Half-Life =    65.486 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5752
      Log Koc:  3.760 

 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: -2.67 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+017  hours   (5.176E+015 days)
    Half-Life from Model Lake : 1.355E+018  hours   (5.647E+016 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       3.99e-012       1.08         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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