ChemSpider 2D Image | N-{[3-Chloro-4-(4-morpholinyl)phenyl]carbamothioyl}-2-furamide | C16H16ClN3O3S

N-{[3-Chloro-4-(4-morpholinyl)phenyl]carbamothioyl}-2-furamide

  • Molecular FormulaC16H16ClN3O3S
  • Average mass365.835 Da
  • Monoisotopic mass365.060089 Da
  • ChemSpider ID2162489

More details:






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

2-Furancarboxamide, N-[[[3-chloro-4-(4-morpholinyl)phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-{[3-Chlor-4-(4-morpholinyl)phenyl]carbamothioyl}-2-furamid [German] [ACD/IUPAC Name]
N-{[3-Chloro-4-(4-morpholinyl)phenyl]carbamothioyl}-2-furamide [ACD/IUPAC Name]
N-{[3-Chloro-4-(4-morpholinyl)phényl]carbamothioyl}-2-furamide [French] [ACD/IUPAC Name]
N-{[3-Chloro-4-(morpholin-4-yl)phenyl]carbamothioyl}-2-furamide
1-(3-Chloro-4-morpholin-4-yl-phenyl)-3-(furan-2-carbonyl)-thiourea
1-[3-CHLORO-4-(MORPHOLIN-4-YL)PHENYL]-3-(FURAN-2-CARBONYL)THIOUREA
347322-16-1 [RN]
N-({[3-chloro-4-(4-morpholinyl)phenyl]amino}carbonothioyl)-2-furamide
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]furan-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0004301.P001 [DBID]
CBMicro_004376 [DBID]
ZINC04082394 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.665
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 16.71
ACD/KOC (pH 5.5): 220.70
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 13.91
ACD/KOC (pH 7.4): 183.75
Polar Surface Area: 99 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 256.7±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-011  (Modified Grain method)
    Subcooled liquid VP: 4.01E-009 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):  12.92
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.911E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -12.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2586
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8122  (months      )
   Biowin4 (Primary Survey Model) :   3.2677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0719
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0867
 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):  5.35E-007 Pa (4.01E-009 mm Hg)
  Log Koa (Koawin est  ): 15.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61 
       Octanol/air (Koa) model:  1.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.3419 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.2
      Log Koc:  2.218 

 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 = 1.630 (BCF = 42.7)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.489E+011  hours   (1.037E+010 days)
    Half-Life from Model Lake : 2.715E+012  hours   (1.131E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       7.61e-006       1.37         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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