ChemSpider 2D Image | 2-Methyl-N-{[3-(4-morpholinyl)propyl]carbamothioyl}-3-nitrobenzamide | C16H22N4O4S

2-Methyl-N-{[3-(4-morpholinyl)propyl]carbamothioyl}-3-nitrobenzamide

  • Molecular FormulaC16H22N4O4S
  • Average mass366.435 Da
  • Monoisotopic mass366.136169 Da
  • ChemSpider ID2397729

More details:

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

2-Methyl-N-{[3-(4-morpholinyl)propyl]carbamothioyl}-3-nitrobenzamid [German] [ACD/IUPAC Name]
2-Methyl-N-{[3-(4-morpholinyl)propyl]carbamothioyl}-3-nitrobenzamide [ACD/IUPAC Name]
2-Méthyl-N-{[3-(4-morpholinyl)propyl]carbamothioyl}-3-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methyl-N-[[[3-(4-morpholinyl)propyl]amino]thioxomethyl]-3-nitro- [ACD/Index Name]
1-(2-Methyl-3-nitro-benzoyl)-3-(3-morpholin-4-yl-propyl)-thiourea
2-methyl-N-{[3-(morpholin-4-yl)propyl]carbamothioyl}-3-nitrobenzamide
3-(2-METHYL-3-NITROBENZOYL)-1-[3-(MORPHOLIN-4-YL)PROPYL]THIOUREA

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

BAS 03135274 [DBID]

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: 1.599
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.92
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 2.47
ACD/KOC (pH 7.4): 52.24
Polar Surface Area: 132 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 285.8±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-012  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  53.84
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  164.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.884E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -15.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1904
   Biowin2 (Non-Linear Model)     :   0.0122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7731  (months      )
   Biowin4 (Primary Survey Model) :   3.2553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1024
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9060
 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):  1.71E-007 Pa (1.28E-009 mm Hg)
  Log Koa (Koawin est  ): 17.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.6 
       Octanol/air (Koa) model:  7.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.8160 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  201.2
      Log Koc:  2.304 

 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 = 0.717 (BCF = 5.208)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.932E+014  hours   (8.051E+012 days)
    Half-Life from Model Lake : 2.108E+015  hours   (8.783E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       4.97e-008       1.1          1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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