ChemSpider 2D Image | 2-amino-7,7-dimethyl-4H,5H,6H,7H,8H-[1,3]thiazolo[5,4-c]azepin-4-one | C9H13N3OS

2-amino-7,7-dimethyl-4H,5H,6H,7H,8H-[1,3]thiazolo[5,4-c]azepin-4-one

  • Molecular FormulaC9H13N3OS
  • Average mass211.284 Da
  • Monoisotopic mass211.077927 Da
  • ChemSpider ID531231

More details:






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

123973-48-8 [RN]
2-amino-7,7-dimethyl-4H,5H,6H,7H,8H-[1,3]thiazolo[5,4-c]azepin-4-one
2-Amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-on [German] [ACD/IUPAC Name]
2-Amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one [ACD/IUPAC Name]
2-Amino-7,7-diméthyl-5,6,7,8-tétrahydro-4H-[1,3]thiazolo[5,4-c]azépin-4-one [French] [ACD/IUPAC Name]
4H-Thiazolo[5,4-c]azepin-4-one, 2-amino-5,6,7,8-tetrahydro-7,7-dimethyl- [ACD/Index Name]
2-AMINO-6-TERT-BUTYL-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER
2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-thiazolo[5,4-c]azepin-4-one
2-Amino-7,7-dimethyl-5,6,7,8-tetrahydro-thiazolo[5,4-c]azepin-4-one
2-Amino-7,7-dimethyl-5,6,7,8-tetrahydro-thiazolo-[5,4-c]azepin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01277591 [DBID]
BIM-0028117.P001 [DBID]
CBMicro_027880 [DBID]
EU-0033537 [DBID]
MFCD00460521 [DBID]
ZINC00261915 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 487.7±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 248.8±22.9 °C
Index of Refraction: 1.580
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.91
ACD/KOC (pH 5.5): 54.69
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.00
ACD/KOC (pH 7.4): 57.22
Polar Surface Area: 96 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 169.9±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-007  (Modified Grain method)
    Subcooled liquid VP: 4.24E-006 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):  1038
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.455E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -13.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4941
   Biowin2 (Non-Linear Model)     :   0.4126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0850
   Biowin6 (MITI Non-Linear Model):   0.0334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7448
 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):  0.000565 Pa (4.24E-006 mm Hg)
  Log Koa (Koawin est  ): 15.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00531 
       Octanol/air (Koa) model:  292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.161 
       Mackay model           :  0.298 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0935 E-12 cm3/molecule-sec
      Half-Life =     0.817 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.63
      Log Koc:  1.967 

 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 = 0.712 (BCF = 5.155)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.122E+011  hours   (2.551E+010 days)
    Half-Life from Model Lake : 6.679E+012  hours   (2.783E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.77e-008       19.6         1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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