ChemSpider 2D Image | 1-Bicyclo[2.2.1]hept-2-yl-3-(2-thienylmethyl)thiourea | C13H18N2S2

1-Bicyclo[2.2.1]hept-2-yl-3-(2-thienylmethyl)thiourea

  • Molecular FormulaC13H18N2S2
  • Average mass266.425 Da
  • Monoisotopic mass266.091125 Da
  • ChemSpider ID12925525

More details:

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

1-Bicyclo[2.2.1]hept-2-yl-3-(2-thienylmethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-Bicyclo[2.2.1]hept-2-yl-3-(2-thienylmethyl)thiourea [ACD/IUPAC Name]
1-Bicyclo[2.2.1]hept-2-yl-3-(2-thiénylméthyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-bicyclo[2.2.1]hept-2-yl-N'-(2-thienylmethyl)- [ACD/Index Name]
(bicyclo[2.2.1]hept-2-ylamino)[(2-thienylmethyl)amino]methane-1-thione
1-bicyclo[2.2.1]hept-2-yl-3-(thiophen-2-ylmethyl)thiourea
MFCD04137986
N-bicyclo[2.2.1]hept-2-yl-N'-(2-thienylmethyl)thiourea

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

Density: 1.3±0.1 g/cm3
Boiling Point: 394.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.2±28.4 °C
Index of Refraction: 1.642
Molar Refractivity: 76.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 157.95
ACD/KOC (pH 5.5): 1304.10
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 157.95
ACD/KOC (pH 7.4): 1304.11
Polar Surface Area: 84 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 212.8±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-006  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  291.2
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.830E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -5.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8309
   Biowin2 (Non-Linear Model)     :   0.8718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1314
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3871
 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):  0.0032 Pa (2.4E-005 mm Hg)
  Log Koa (Koawin est  ): 9.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000937 
       Octanol/air (Koa) model:  0.000345 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0328 
       Mackay model           :  0.0698 
       Octanol/air (Koa) model:  0.0269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.0853 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0513 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  989.6
      Log Koc:  2.995 

 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 = 1.848 (BCF = 70.45)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.692E+004  hours   (1122 days)
    Half-Life from Model Lake : 2.938E+005  hours   (1.224E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.0515          1.41         1000       
   Water     17.3            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.802           8.1e+003     0          
     Persistence Time: 1.14e+003 hr

Click to predict properties on the Chemicalize site


Advertisement