ChemSpider 2D Image | N-[(2-Methyl-3-nitrophenyl)carbamothioyl]propanamide | C11H13N3O3S

N-[(2-Methyl-3-nitrophenyl)carbamothioyl]propanamide

  • Molecular FormulaC11H13N3O3S
  • Average mass267.304 Da
  • Monoisotopic mass267.067749 Da
  • ChemSpider ID839120

More details:

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

N-[(2-Methyl-3-nitrophenyl)carbamothioyl]propanamid [German] [ACD/IUPAC Name]
N-[(2-Methyl-3-nitrophenyl)carbamothioyl]propanamide [ACD/IUPAC Name]
N-[(2-Méthyl-3-nitrophényl)carbamothioyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[[(2-methyl-3-nitrophenyl)amino]thioxomethyl]- [ACD/Index Name]
1-(2-METHYL-3-NITROPHENYL)-3-PROPANOYLTHIOUREA
1-(2-Methyl-3-nitro-phenyl)-3-propionyl-thiourea
642955-91-7 [RN]
MFCD03587417
N-(2-methyl-3-nitrophenyl)-N'-propionylthiourea
N-{[(2-methyl-3-nitrophenyl)amino]carbonothioyl}propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00586851 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.650
    Molar Refractivity: 72.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.66
    ACD/KOC (pH 5.5): 249.38
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 15.51
    ACD/KOC (pH 7.4): 247.02
    Polar Surface Area: 119 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 197.5±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-009  (Modified Grain method)
    Subcooled liquid VP: 3.22E-007 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):  65.46
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.003E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -10.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7902
   Biowin2 (Non-Linear Model)     :   0.9349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0985
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2254
 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):  4.29E-005 Pa (3.22E-007 mm Hg)
  Log Koa (Koawin est  ): 12.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0699 
       Octanol/air (Koa) model:  0.991 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4361 E-12 cm3/molecule-sec
      Half-Life =     0.935 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.69
      Log Koc:  1.797 

 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 = 1.167 (BCF = 14.7)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.873E+008  hours   (2.447E+007 days)
    Half-Life from Model Lake : 6.406E+009  hours   (2.669E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       6.22e-005       22.4         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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