Found 35 results

Search term: MF = 'C_{23}H_{19}NS'
ChemSpider 2D Image | (6aR,7R)-7-Phenyl-5,6,6a,7-tetrahydrobenzo[b]naphtho[1,2-e][1,4]thiazepine | C23H19NS

(6aR,7R)-7-Phenyl-5,6,6a,7-tetrahydrobenzo[b]naphtho[1,2-e][1,4]thiazepine

  • Molecular FormulaC23H19NS
  • Average mass341.469 Da
  • Monoisotopic mass341.123810 Da
  • ChemSpider ID1020921

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6aR,7R)-7-Phenyl-5,6,6a,7-tetrahydrobenzo[b]naphtho[1,2-e][1,4]thiazepin [German] [ACD/IUPAC Name]
(6aR,7R)-7-Phenyl-5,6,6a,7-tetrahydrobenzo[b]naphtho[1,2-e][1,4]thiazepine [ACD/IUPAC Name]
(6aR,7R)-7-Phényl-5,6,6a,7-tétrahydrobenzo[b]naphto[1,2-e][1,4]thiazépine [French] [ACD/IUPAC Name]
Benzo[b]naphtho[1,2-e][1,4]thiazepine, 5,6,6a,7-tetrahydro-7-phenyl-, (6aR,7R)- [ACD/Index Name]

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

ZINC00984724 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 510.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 262.5±30.1 °C
Index of Refraction: 1.689
Molar Refractivity: 106.7±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 35821.79
ACD/KOC (pH 5.5): 63173.05
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 36083.70
ACD/KOC (pH 7.4): 63634.95
Polar Surface Area: 38 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 279.4±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) =  6.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-009  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  0.007442
       log Kow used: 6.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00062688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.455E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.99  (KowWin est)
  Log Kaw used:  -5.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7677
   Biowin2 (Non-Linear Model)     :   0.6309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2302
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3556
 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):  2.16E-005 Pa (1.62E-007 mm Hg)
  Log Koa (Koawin est  ): 12.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.139 
       Octanol/air (Koa) model:  0.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.834 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.0126 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.645E+007
      Log Koc:  7.216 

 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 = 4.684 (BCF = 4.835e+004)
       log Kow used: 6.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+004  hours   (514.7 days)
    Half-Life from Model Lake : 1.349E+005  hours   (5621 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.0609          5.24         1000       
   Water     2.08            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  66.3            8.1e+003     0          
     Persistence Time: 3.18e+003 hr

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