ChemSpider 2D Image | N-{3-[3-(1-Piperidinylmethyl)phenoxy]propyl}-1,2,5-thiadiazole-3,4-diamine 1-oxide | C17H25N5O2S

N-{3-[3-(1-Piperidinylmethyl)phenoxy]propyl}-1,2,5-thiadiazole-3,4-diamine 1-oxide

  • Molecular FormulaC17H25N5O2S
  • Average mass363.478 Da
  • Monoisotopic mass363.172882 Da
  • ChemSpider ID14286766

More details:

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

1,2,5-Thiadiazole-3,4-diamine, N-(3-(3-(1-piperidinylmethyl)phenoxy)propyl)-, 1-oxide
1,2,5-Thiadiazole-3,4-diamine, N3-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]-, 1-oxide [ACD/Index Name]
1-Oxyde de N-{3-[3-(1-pipéridinylméthyl)phénoxy]propyl}-1,2,5-thiadiazole-3,4-diamine [French] [ACD/IUPAC Name]
N-{3-[3-(1-Piperidinylmethyl)phenoxy]propyl}-1,2,5-thiadiazol-3,4-diamin-1-oxid [German] [ACD/IUPAC Name]
N-{3-[3-(1-Piperidinylmethyl)phenoxy]propyl}-1,2,5-thiadiazole-3,4-diamine 1-oxide [ACD/IUPAC Name]
N-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}-1,2,5-thiadiazole-3,4-diamine 1-oxide
1-oxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,5-thiadiazole-3,4-diamine
1-Oxo-N-[3-(3-piperidin-1-ylmethyl-phenoxy)-propyl]-1H-1λ*4*-[1,2,5]thiadiazole-3,4-diamine
78442-39-4 [RN]

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

L 643441 [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: 557.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 291.0±32.9 °C
Index of Refraction: 1.688
Molar Refractivity: 98.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.26
ACD/LogD (pH 5.5): -2.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.08
Polar Surface Area: 112 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 64.7±7.0 dyne/cm
Molar Volume: 258.0±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-011  (Modified Grain method)
    Subcooled liquid VP: 8.39E-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):  445.9
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5551.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.015E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -17.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5012
   Biowin2 (Non-Linear Model)     :   0.1065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0830  (months      )
   Biowin4 (Primary Survey Model) :   3.1124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0348
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9719
 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):  1.12E-006 Pa (8.39E-009 mm Hg)
  Log Koa (Koawin est  ): 16.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68 
       Octanol/air (Koa) model:  1.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.4404 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.684 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.667E+004
      Log Koc:  4.824 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.445E+015  hours   (2.269E+014 days)
    Half-Life from Model Lake :  5.94E+016  hours   (2.475E+015 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       3.7e-010        0.99         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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