ChemSpider 2D Image | N-[5-({[(3-Aminopropyl)sulfonyl]amino}methyl)-4-(2,2-dimethylpropanoyl)-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide | C22H35N5O4S2

N-[5-({[(3-Aminopropyl)sulfonyl]amino}methyl)-4-(2,2-dimethylpropanoyl)-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide

  • Molecular FormulaC22H35N5O4S2
  • Average mass497.674 Da
  • Monoisotopic mass497.213043 Da
  • ChemSpider ID9331338

More details:

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

N-[5-({[(3-Aminopropyl)sulfonyl]amino}methyl)-4-(2,2-dimethylpropanoyl)-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-[5-({[(3-Aminopropyl)sulfonyl]amino}methyl)-4-(2,2-dimethylpropanoyl)-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-[5-({[(3-Aminopropyl)sulfonyl]amino}méthyl)-4-(2,2-diméthylpropanoyl)-5-phényl-4,5-dihydro-1,3,4-thiadiazol-2-yl]-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[5-[[[(3-aminopropyl)sulfonyl]amino]methyl]-4-(2,2-dimethyl-1-oxopropyl)-4,5-dihydro-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 133.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): -1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.36
Polar Surface Area: 168 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 391.3±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-016  (Modified Grain method)
    Subcooled liquid VP: 4.45E-013 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):  3.419
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.565E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -16.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4509
   Biowin2 (Non-Linear Model)     :   0.0259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4553  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9230  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1645
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1896
 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):  5.93E-011 Pa (4.45E-013 mm Hg)
  Log Koa (Koawin est  ): 19.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E+004 
       Octanol/air (Koa) model:  8.57E+006 
   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 =  82.4201 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.557 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    :  4.412E+005
      Log Koc:  5.645 

 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 = 1.406 (BCF = 25.48)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.393E+015  hours   (1.414E+014 days)
    Half-Life from Model Lake : 3.701E+016  hours   (1.542E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       4.19e-006       3.12         1000       
   Water     9.05            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  0.136           3.89e+004    0          
     Persistence Time: 5.62e+003 hr

Click to predict properties on the Chemicalize site


Advertisement