ChemSpider 2D Image | 0V9VL751XU | C17H17NS

0V9VL751XU

  • Molecular FormulaC17H17NS
  • Average mass267.389 Da
  • Monoisotopic mass267.108185 Da
  • ChemSpider ID64705

More details:

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

0V9VL751XU
1-(Dibenzo[b,f]thiepin-10-yl)-N,N-dimethylmethanamin [German] [ACD/IUPAC Name]
1-(Dibenzo[b,f]thiepin-10-yl)-N,N-dimethylmethanamine [ACD/IUPAC Name]
1-(Dibenzo[b,f]thiépin-10-yl)-N,N-diméthylméthanamine [French] [ACD/IUPAC Name]
1469-07-4 [RN]
Damotepine
Dibenzo[b,f]thiepin-10-methanamine, N,N-dimethyl- [ACD/Index Name]
N,N-Dimethyl((dibenzo(b,f)thiepin-10-yl)methyl)amin
N,N-Dimethyldibenzo[b,f]thiepin-10-methylamine
1-(6-benzo[b][1]benzothiepinyl)-N,N-dimethylmethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3231 [DBID]
GP 41299 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 386.0±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.2±24.8 °C
Index of Refraction: 1.629
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 2.62
ACD/KOC (pH 5.5): 10.58
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 82.78
ACD/KOC (pH 7.4): 334.20
Polar Surface Area: 29 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 235.9±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-006  (Modified Grain method)
    Subcooled liquid VP: 2.86E-005 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):  1.164
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.287E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -6.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4150
   Biowin2 (Non-Linear Model)     :   0.0469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3535  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1740  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0460
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2089
 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):  0.00381 Pa (2.86E-005 mm Hg)
  Log Koa (Koawin est  ): 11.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000787 
       Octanol/air (Koa) model:  0.153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0276 
       Mackay model           :  0.0592 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.7527 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.684 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.0434 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.453E+005
      Log Koc:  5.162 

 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 = 3.005 (BCF = 1011)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.769E+005  hours   (1.571E+004 days)
    Half-Life from Model Lake : 4.112E+006  hours   (1.713E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.00416         0.15         1000       
   Water     12.2            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  18.5            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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