ChemSpider 2D Image | (7R)-6-Formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid | C10H10N4O3S

(7R)-6-Formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid

  • Molecular FormulaC10H10N4O3S
  • Average mass266.276 Da
  • Monoisotopic mass266.047363 Da
  • ChemSpider ID4450415

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(7R)-6-Formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid [ACD/IUPAC Name]
(7S)-6-Formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepin-3-carbonsäure [German] [ACD/IUPAC Name]
(7S)-6-Formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid [ACD/IUPAC Name]
1,4-Thiazepine-3-carboxylic acid, 6-formyl-4,7-dihydro-7-(1-methyl-1H-1,2,3-triazol-4-yl)-, (7S)- [ACD/Index Name]
Acide (7S)-6-formyl-7-(1-méthyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazépine-3-carboxylique [French] [ACD/IUPAC Name]
1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-ANTHRACENE
7-(1-METHYL-1,2,3-TRIAZOL-4-YL)-6-FORMYL-2,7-DIHYDRO-[1,4]THIAZEPINE-3-CARBOXYLIC ACID, BRL42715, C6-(N1-METHYL-1,2,3-TRIAZOLYLMETHYLENE)PENEM
FdT

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

DXA [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 532.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 275.9±32.9 °C
Index of Refraction: 1.732
Molar Refractivity: 66.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.75
ACD/LogD (pH 5.5): -1.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 122 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 70.0±7.0 dyne/cm
Molar Volume: 167.0±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) =  -4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-012  (Modified Grain method)
    Subcooled liquid VP: 5.53E-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):  1e+006
       log Kow used: -4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8993e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.74  (KowWin est)
  Log Kaw used:  -14.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1319
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0221  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0891  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5571
   Biowin6 (MITI Non-Linear Model):   0.2481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0338
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.37E-007 Pa (5.53E-009 mm Hg)
  Log Koa (Koawin est  ): 10.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.07 
       Octanol/air (Koa) model:  0.00443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.5798 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.357000 E-17 cm3/molecule-sec
      Half-Life =     3.210 Days (at 7E11 mol/cm3)
      Half-Life =     77.042 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.9
      Log Koc:  2.004 

 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: -4.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.868E+013  hours   (1.612E+012 days)
    Half-Life from Model Lake :  4.22E+014  hours   (1.758E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.28e-007       1.87         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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