ChemSpider 2D Image | 1-Benzyl-1-(2-chlorobenzyl)-3-ethylthiourea | C17H19ClN2S

1-Benzyl-1-(2-chlorobenzyl)-3-ethylthiourea

  • Molecular FormulaC17H19ClN2S
  • Average mass318.864 Da
  • Monoisotopic mass318.095734 Da
  • ChemSpider ID1634714

More details:

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

1-Benzyl-1-(2-chlorbenzyl)-3-ethylthioharnstoff [German] [ACD/IUPAC Name]
1-Benzyl-1-(2-chlorobenzyl)-3-ethylthiourea [ACD/IUPAC Name]
1-Benzyl-1-(2-chlorobenzyl)-3-éthylthiourée [French] [ACD/IUPAC Name]
1-BENZYL-1-[(2-CHLOROPHENYL)METHYL]-3-ETHYLTHIOUREA
Thiourea, N-[(2-chlorophenyl)methyl]-N'-ethyl-N-(phenylmethyl)- [ACD/Index Name]
1-Benzyl-1-(2-chloro-benzyl)-3-ethyl-thiourea
N-benzyl-N-(2-chlorobenzyl)-N'-ethylthiourea

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

ZINC02831798 [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: 445.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 223.0±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 986.00
ACD/KOC (pH 5.5): 4837.39
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 986.05
ACD/KOC (pH 7.4): 4837.62
Polar Surface Area: 47 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 265.5±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-007  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  17.47
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.834E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -6.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7516
   Biowin2 (Non-Linear Model)     :   0.7223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0913
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8430
 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):  0.000368 Pa (2.76E-006 mm Hg)
  Log Koa (Koawin est  ): 10.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.0135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  0.518 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.7420 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.763E+004
      Log Koc:  4.576 

 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 = 2.676 (BCF = 474)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.771E+004  hours   (4071 days)
    Half-Life from Model Lake : 1.066E+006  hours   (4.442E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.0386          1.59         1000       
   Water     13.6            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  7.76            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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