ChemSpider 2D Image | 1H-Pyrrolo[2,1-c][1,4]thiazine | C7H7NS

1H-Pyrrolo[2,1-c][1,4]thiazine

  • Molecular FormulaC7H7NS
  • Average mass137.202 Da
  • Monoisotopic mass137.029922 Da
  • ChemSpider ID458718

More details:

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

1H-Pyrrolo[2,1-c][1,4]thiazin [German] [ACD/IUPAC Name]
1H-Pyrrolo[2,1-c][1,4]thiazine [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrrolo[2,1-c][1,4]thiazine [French] [ACD/IUPAC Name]
1H-pyrrolo[2,1-c]-1,4-thiazine
51568-37-7 [RN]
MFCD12923771

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 225.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 90.1±27.3 °C
Index of Refraction: 1.653
Molar Refractivity: 41.5±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.35
ACD/KOC (pH 5.5): 390.92
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.35
ACD/KOC (pH 7.4): 390.92
Polar Surface Area: 30 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 113.2±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.083  (Modified Grain method)
    Subcooled liquid VP: 0.106 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):  1566
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2118.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.568E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -4.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6822
   Biowin2 (Non-Linear Model)     :   0.7428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8960  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2853
   Biowin6 (MITI Non-Linear Model):   0.2419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3954
 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):  14.1 Pa (0.106 mm Hg)
  Log Koa (Koawin est  ): 6.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-007 
       Octanol/air (Koa) model:  4.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-006 
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  3.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.3852 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.019 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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 = 0.869 (BCF = 7.389)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      458.4  hours   (19.1 days)
    Half-Life from Model Lake :       5099  hours   (212.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.107           0.901        1000       
   Water     31.6            360          1000       
   Soil      68.2            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 414 hr

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