ChemSpider 2D Image | niperotidine | C20H28N4O5S

niperotidine

  • Molecular FormulaC20H28N4O5S
  • Average mass436.525 Da
  • Monoisotopic mass436.178040 Da
  • ChemSpider ID11644617

More details:






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

1,1-Ethanediamine, N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-2-nitro- [ACD/Index Name]
284-304-0 [EINECS]
84845-75-0 [RN]
N-(1,3-Benzodioxol-5-ylmethyl)-N'-(2-((5-((dimethylamino)methyl)furfuryl)thio)ethyl)-2-nitrovinylidenediamine
N-(1,3-Benzodioxol-5-ylmethyl)-N'-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}-2-nitro-1,1-ethandiamin [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-N'-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}-2-nitro-1,1-ethanediamine [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-N'-{2-[({5-[(diméthylamino)méthyl]-2-furyl}méthyl)sulfanyl]éthyl}-2-nitro-1,1-éthanediamine [French] [ACD/IUPAC Name]
niperotidine [INN]
Piperonyl-ranitidine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 566.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.3±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 116.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 6.27
ACD/KOC (pH 7.4): 64.83
Polar Surface Area: 130 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 344.3±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-011  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  357.6
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.955E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -17.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9059
   Biowin2 (Non-Linear Model)     :   0.7864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9123  (months      )
   Biowin4 (Primary Survey Model) :   3.1707  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2222
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3944
 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):  3.96E-007 Pa (2.97E-009 mm Hg)
  Log Koa (Koawin est  ): 19.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58 
       Octanol/air (Koa) model:  4.04E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.1685 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.909 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.478E+005
      Log Koc:  5.541 

 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 = 0.493 (BCF = 3.109)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.317E+016  hours   (9.653E+014 days)
    Half-Life from Model Lake : 2.527E+017  hours   (1.053E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       2.16e-010       0.83         1000       
   Water     33.5            1.44e+003    1000       
   Soil      66.4            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.52e+003 hr




                    

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