ChemSpider 2D Image | (2S)-1-[(2-Methyl-2-propanyl)amino]-3-{[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy}-2-propanyl butyrate | C17H30N4O4S

(2S)-1-[(2-Methyl-2-propanyl)amino]-3-{[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy}-2-propanyl butyrate

  • Molecular FormulaC17H30N4O4S
  • Average mass386.509 Da
  • Monoisotopic mass386.198761 Da
  • ChemSpider ID56651

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-[(2-Methyl-2-propanyl)amino]-3-{[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy}-2-propanyl butyrate [ACD/IUPAC Name]
(2S)-1-[(2-Methyl-2-propanyl)amino]-3-{[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy}-2-propanylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (1S)-2-[(1,1-dimethylethyl)amino]-1-[[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]methyl]ethyl ester [ACD/Index Name]
Butanoic acid, 1-(((1,1-dimethylethyl)amino)methyl)-2-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)ethyl ester, (S)-
Butyrate de (2S)-1-[(2-méthyl-2-propanyl)amino]-3-{[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy}-2-propanyle [French] [ACD/IUPAC Name]
[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] butanoate
106351-79-5 [RN]
6-Methyl-1H-indazol-3-amine [ACD/IUPAC Name]
Butanoic acid,1-[[(1,1-dimethylethyl)amino]methyl]-2-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]ethylester, (S)- (9CI)
Butyryl timolol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 511.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.2±30.1 °C
Index of Refraction: 1.523
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.46
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 5.39
ACD/KOC (pH 7.4): 48.36
Polar Surface Area: 114 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 330.5±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-009  (Modified Grain method)
    Subcooled liquid VP: 3.63E-007 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):  24.27
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3543e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -12.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2869
   Biowin2 (Non-Linear Model)     :   0.0818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9760  (months      )
   Biowin4 (Primary Survey Model) :   3.1883  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3463
   Biowin6 (MITI Non-Linear Model):   0.0450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1633
 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):  4.84E-005 Pa (3.63E-007 mm Hg)
  Log Koa (Koawin est  ): 16.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.062 
       Octanol/air (Koa) model:  6.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.0810 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.85
      Log Koc:  1.755 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.710E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.326  days   
  Kb Half-Life at pH 7:       4.663  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.178 (BCF = 150.8)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.307E+011  hours   (9.611E+009 days)
    Half-Life from Model Lake : 2.516E+012  hours   (1.049E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       9.76e-008       1.57         1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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