ChemSpider 2D Image | 1-(2-Cyanoethyl)-3-(3,4-dichlorophenyl)-1-(3-pyridinylmethyl)urea | C16H14Cl2N4O

1-(2-Cyanoethyl)-3-(3,4-dichlorophenyl)-1-(3-pyridinylmethyl)urea

  • Molecular FormulaC16H14Cl2N4O
  • Average mass349.215 Da
  • Monoisotopic mass348.054474 Da
  • ChemSpider ID1706200

More details:






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

1-(2-Cyanethyl)-3-(3,4-dichlorphenyl)-1-(3-pyridinylmethyl)harnstoff [German] [ACD/IUPAC Name]
1-(2-Cyanoethyl)-3-(3,4-dichlorophenyl)-1-(3-pyridinylmethyl)urea [ACD/IUPAC Name]
1-(2-Cyanoéthyl)-3-(3,4-dichlorophényl)-1-(3-pyridinylméthyl)urée [French] [ACD/IUPAC Name]
Urea, N-(2-cyanoethyl)-N'-(3,4-dichlorophenyl)-N-(3-pyridinylmethyl)- [ACD/Index Name]
1-(2-Cyano-ethyl)-3-(3,4-dichloro-phenyl)-1-pyridin-3-ylmethyl-urea
N-(2-cyanoethyl)-N'-(3,4-dichlorophenyl)-N-(3-pyridinylmethyl)urea

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

BAS 01923399 [DBID]
MLS000110172 [DBID]
SMR000106103 [DBID]
ZINC02983151 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 614.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.3±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 146.65
ACD/KOC (pH 5.5): 1204.69
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 160.56
ACD/KOC (pH 7.4): 1318.96
Polar Surface Area: 69 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 250.5±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  332.4
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -14.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3689
   Biowin2 (Non-Linear Model)     :   0.0486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7177  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1756
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0492
 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):  1.69E-006 Pa (1.27E-008 mm Hg)
  Log Koa (Koawin est  ): 17.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77 
       Octanol/air (Koa) model:  9.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1881 E-12 cm3/molecule-sec
      Half-Life =     0.754 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7141
      Log Koc:  3.854 

 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 = 1.383 (BCF = 24.15)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.529E+013  hours   (1.471E+012 days)
    Half-Life from Model Lake :  3.85E+014  hours   (1.604E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       7.83e-009       18.1         1000       
   Water     9.39            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  0.132           3.89e+004    0          
     Persistence Time: 5.51e+003 hr




                    

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