ChemSpider 2D Image | CAP-1 | C18H24ClN3O2S

CAP-1

  • Molecular FormulaC18H24ClN3O2S
  • Average mass381.920 Da
  • Monoisotopic mass381.127777 Da
  • ChemSpider ID4259139

More details:

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

1-(3-Chlor-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}harnstoff [German] [ACD/IUPAC Name]
1-(3-Chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}urea [ACD/IUPAC Name]
1-(3-Chloro-4-méthylphényl)-3-{2-[({5-[(diméthylamino)méthyl]-2-furyl}méthyl)sulfanyl]éthyl}urée [French] [ACD/IUPAC Name]
564475-13-4 [RN]
CAP-1
N-(3-chloro-4-methylphenyl)-N'-(2-(((5-((dimethylamino)-methyl)-2-furyl)-methyl)-sulfanyl)ethyl)urea
N-(3-chloro-4-methylphenyl)-N'-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}urea
Urea, N-(3-chloro-4-methylphenyl)-N'-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]- [ACD/Index Name]
X5U1W7S3VQ
1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 479.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.7±28.7 °C
Index of Refraction: 1.606
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 7.84
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 65.26
ACD/KOC (pH 7.4): 361.39
Polar Surface Area: 83 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 306.6±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-010  (Modified Grain method)
    Subcooled liquid VP: 2.33E-008 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):  2.375
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8121 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.824E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -14.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2327
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8189  (months      )
   Biowin4 (Primary Survey Model) :   2.7748  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4319
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6118
 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):  3.11E-006 Pa (2.33E-008 mm Hg)
  Log Koa (Koawin est  ): 17.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1.56E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.4007 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.574 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.939E+004
      Log Koc:  4.774 

 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 = 2.205 (BCF = 160.3)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.063E+012  hours   (2.11E+011 days)
    Half-Life from Model Lake : 5.523E+013  hours   (2.301E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       5.83e-008       0.986        1000       
   Water     8.78            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement