ChemSpider 2D Image | Temocaprilat | C21H24N2O5S2

Temocaprilat

  • Molecular FormulaC21H24N2O5S2
  • Average mass448.556 Da
  • Monoisotopic mass448.112671 Da
  • ChemSpider ID391423
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(+)-(2S,6R)-6-(((1S)-1-carboxy-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid
(2S-(2a,6b(R*)))-6-((1-Carboxy-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid
(2S)-2-{[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino}-4-phenylbutanoic acid [ACD/IUPAC Name]
(2S)-2-{[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino}-4-phenylbutansäure [German] [ACD/IUPAC Name]
(2S)-2-{[(2S,6R)-4-(carboxymethyl)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-6-yl]amino}-4-phenylbutanoic acid
1,4-Thiazepine-4(5H)-acetic acid, 6-[[(1S)-1-carboxy-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-, (2S,6R)- [ACD/Index Name]
110221-53-9 [RN]
2D6A12Q12R
7673
Acide (2S)-2-{[(2S,6R)-4-(carboxyméthyl)-5-oxo-2-(2-thiényl)-1,4-thiazépan-6-yl]amino}-4-phénylbutanoïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RNH-5139 [DBID]
C11373 [DBID]
RS 5139 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 743.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.8±3.0 kJ/mol
Flash Point: 403.5±32.9 °C
Index of Refraction: 1.665
Molar Refractivity: 117.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 73.0±5.0 dyne/cm
Molar Volume: 316.1±5.0 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) =  -0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-017  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  1.166
       log Kow used: -0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.430E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (KowWin est)
  Log Kaw used:  -20.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2261
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8545  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1568  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0003
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1294
 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):  2.19E-011 Pa (1.64E-013 mm Hg)
  Log Koa (Koawin est  ): 19.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+005 
       Octanol/air (Koa) model:  1.41E+007 
   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 = 198.6509 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.737E+005
      Log Koc:  5.240 

 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: -0.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.962E+018  hours   (2.484E+017 days)
    Half-Life from Model Lake : 6.504E+019  hours   (2.71E+018 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       7.66e-008       1.29         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr




                    

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