ChemSpider 2D Image | Isopropyl 6,11-dihydrodibenzo[b,e]thiepin-11-ylcarbamate | C18H19NO2S

Isopropyl 6,11-dihydrodibenzo[b,e]thiepin-11-ylcarbamate

  • Molecular FormulaC18H19NO2S
  • Average mass313.414 Da
  • Monoisotopic mass313.113647 Da
  • ChemSpider ID2319403

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

6,11-Dihydrodibenzo[b,e]thiépin-11-ylcarbamate d'isopropyle [French] [ACD/IUPAC Name]
Carbamic acid, N-(6,11-dihydrodibenzo[b,e]thiepin-11-yl)-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 6,11-dihydrodibenzo[b,e]thiepin-11-ylcarbamate [ACD/IUPAC Name]
Isopropyl-6,11-dihydrodibenzo[b,e]thiepin-11-ylcarbamat [German] [ACD/IUPAC Name]
1-Methylethyl (6,11-dihydrodibenzo(b,e)thiepin-11-yl)carbamate
74797-19-6 [RN]
AC1MHV4L
AGN-PC-0JWN5O
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 1-methylethyl ester
Isopropyl (6,11-dihydrodibenzo(b,e)thiepin-11-yl)carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/30116063 [DBID]
BRN 4516853 [DBID]
VUFB-12446 [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: 458.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 231.0±28.7 °C
    Index of Refraction: 1.630
    Molar Refractivity: 90.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1496.98
    ACD/KOC (pH 5.5): 6522.55
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1496.85
    ACD/KOC (pH 7.4): 6521.99
    Polar Surface Area: 64 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 52.8±5.0 dyne/cm
    Molar Volume: 254.8±5.0 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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-007  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  0.06966
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.295E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -9.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.3935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3133
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2266
 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):  0.000475 Pa (3.56E-006 mm Hg)
  Log Koa (Koawin est  ): 14.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00632 
       Octanol/air (Koa) model:  31.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1394 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.368E+005
      Log Koc:  5.136 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.322E-005  L/mol-sec
  Kb Half-Life at pH 8:     508.150  years  
  Kb Half-Life at pH 7:    5081.501  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.958 (BCF = 908.5)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.687E+007  hours   (4.036E+006 days)
    Half-Life from Model Lake : 1.057E+009  hours   (4.403E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       8.94e-005       4.66         1000       
   Water     9.22            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  12.2            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

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