ChemSpider 2D Image | 1-[2-(1-Azepanylcarbonyl)phenyl]-3-ethylthiourea | C16H23N3OS

1-[2-(1-Azepanylcarbonyl)phenyl]-3-ethylthiourea

  • Molecular FormulaC16H23N3OS
  • Average mass305.438 Da
  • Monoisotopic mass305.156189 Da
  • ChemSpider ID4119529

More details:






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

1-[2-(1-Azepanylcarbonyl)phenyl]-3-ethylthioharnstoff [German] [ACD/IUPAC Name]
1-[2-(1-Azepanylcarbonyl)phenyl]-3-ethylthiourea [ACD/IUPAC Name]
1-[2-(1-Azépanylcarbonyl)phényl]-3-éthylthiourée [French] [ACD/IUPAC Name]
Thiourea, N-ethyl-N'-[2-[(hexahydro-1H-azepin-1-yl)carbonyl]phenyl]- [ACD/Index Name]
1-[2-(azepan-1-ylcarbonyl)phenyl]-3-ethylthiourea
1-[2-(azepane-1-carbonyl)phenyl]-3-ethylthiourea
1-[2-(Azepane-1-carbonyl)-phenyl]-3-ethyl-thiourea
1H-azepine, 1-[2-[[(ethylamino)thioxomethyl]amino]benzoyl]hexahydro-
875206-67-0 [RN]
AC1NKHOW
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 459.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.7±29.3 °C
Index of Refraction: 1.619
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.60
ACD/KOC (pH 5.5): 457.90
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.60
ACD/KOC (pH 7.4): 457.89
Polar Surface Area: 76 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 258.5±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-009  (Modified Grain method)
    Subcooled liquid VP: 5.07E-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):  84.26
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.741E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -10.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0224
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8179  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2578
   Biowin6 (MITI Non-Linear Model):   0.1023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4551
 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):  6.76E-005 Pa (5.07E-007 mm Hg)
  Log Koa (Koawin est  ): 13.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0444 
       Octanol/air (Koa) model:  2.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.616 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.8126 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.698 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  405.1
      Log Koc:  2.608 

 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 = 1.222 (BCF = 16.67)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+009  hours   (6.188E+007 days)
    Half-Life from Model Lake :  1.62E+010  hours   (6.75E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.83e-005       1.82         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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