ChemSpider 2D Image | 2-{5-[(4-Methyl-2-nitrophenoxy)methyl]-2-furoyl}-N-[3-(4-morpholinyl)propyl]hydrazinecarbothioamide | C21H27N5O6S

2-{5-[(4-Methyl-2-nitrophenoxy)methyl]-2-furoyl}-N-[3-(4-morpholinyl)propyl]hydrazinecarbothioamide

  • Molecular FormulaC21H27N5O6S
  • Average mass477.534 Da
  • Monoisotopic mass477.168213 Da
  • ChemSpider ID4049897

More details:

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

2-{5-[(4-Methyl-2-nitrophenoxy)methyl]-2-furoyl}-N-[3-(4-morpholinyl)propyl]hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-{5-[(4-Methyl-2-nitrophenoxy)methyl]-2-furoyl}-N-[3-(4-morpholinyl)propyl]hydrazinecarbothioamide [ACD/IUPAC Name]
2-{5-[(4-Méthyl-2-nitrophénoxy)méthyl]-2-furoyl}-N-[3-(4-morpholinyl)propyl]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
2-Furancarboxylic acid, 5-[(4-methyl-2-nitrophenoxy)methyl]-, 2-[[[3-(4-morpholinyl)propyl]amino]thioxomethyl]hydrazide [ACD/Index Name]
{5-[(4-methyl-2-nitrophenoxy)methyl](2-furyl)}-N-({[(3-morpholin-4-ylpropyl)amino]thioxomethyl}amino)carboxamide
2-({5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl}carbonyl)-N-[3-(morpholin-4-yl)propyl]hydrazinecarbothioamide
2-{5-[(4-methyl-2-nitrophenoxy)methyl]-2-furoyl}-N-(3-morpholin-4-ylpropyl)hydrazinecarbothioamide
5-(4-METHYL-2-NITROPHENOXYMETHYL)-N-({[3-(MORPHOLIN-4-YL)PROPYL]CARBAMOTHIOYL}AMINO)FURAN-2-CARBOXAMIDE
5-[(4-METHYL-2-NITROPHENOXY)METHYL]-N-({[3-(MORPHOLIN-4-YL)PROPYL]CARBAMOTHIOYL}AMINO)FURAN-2-CARBOXAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.605
Molar Refractivity: 124.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 1.28
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.81
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.28
ACD/KOC (pH 7.4): 100.31
Polar Surface Area: 166 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 362.1±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-015  (Modified Grain method)
    Subcooled liquid VP: 1.76E-012 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):  14
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  552.92 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.560E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -20.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0593
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5236  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9667  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7766
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3583
 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):  2.35E-010 Pa (1.76E-012 mm Hg)
  Log Koa (Koawin est  ): 22.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+004 
       Octanol/air (Koa) model:  2.68E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 395.9673 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.449 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5643
      Log Koc:  3.751 

 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 = 0.618 (BCF = 4.154)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.113E+019  hours   (4.636E+017 days)
    Half-Life from Model Lake : 1.214E+020  hours   (5.057E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       6.99e-010       0.648        1000       
   Water     31.6            4.32e+003    1000       
   Soil      68.3            8.64e+003    1000       
   Sediment  0.0956          3.89e+004    0          
     Persistence Time: 2.37e+003 hr

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