ChemSpider 2D Image | MFCD00023396 | C14H20ClN3O2

MFCD00023396

  • Molecular FormulaC14H20ClN3O2
  • Average mass297.780 Da
  • Monoisotopic mass297.124420 Da
  • ChemSpider ID2792942

More details:

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

1-(3-CHLOROPHENYL)-3-(3-MORPHOLINOPROPYL)UREA
1-(3-Chlorophenyl)-3-[3-(4-morpholinyl)propyl]urea [ACD/IUPAC Name]
1-(3-Chlorophényl)-3-[3-(4-morpholinyl)propyl]urée [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-3-[3-(4-morpholinyl)propyl]harnstoff [German] [ACD/IUPAC Name]
MFCD00023396
Urea, N-(3-chlorophenyl)-N'-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
1-(3-Chloro-phenyl)-3-(3-morpholin-4-yl-propyl)-urea
1-(3-chlorophenyl)-3-[3-(morpholin-4-yl)propyl]urea
3-(3-CHLOROPHENYL)-1-[3-(MORPHOLIN-4-YL)PROPYL]UREA
N-(3-chlorophenyl)[(3-morpholin-4-ylpropyl)amino]carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 425.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 211.2±28.7 °C
Index of Refraction: 1.578
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.48
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 18.56
ACD/KOC (pH 7.4): 246.78
Polar Surface Area: 54 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 240.9±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  524.7
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8413.9 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 :   1.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.599E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -13.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1293
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0710  (months      )
   Biowin4 (Primary Survey Model) :   2.9550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0091
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6821
 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):  0.000192 Pa (1.44E-006 mm Hg)
  Log Koa (Koawin est  ): 14.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0156 
       Octanol/air (Koa) model:  128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.361 
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.6344 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  219.1
      Log Koc:  2.341 

 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 = 0.546 (BCF = 3.517)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.155E+011  hours   (2.148E+010 days)
    Half-Life from Model Lake : 5.623E+012  hours   (2.343E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.98e-008       1.36         1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.57e+003 hr

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