ChemSpider 2D Image | N-[(3-Nitrophenyl)carbamothioyl]propanamide | C10H11N3O3S

N-[(3-Nitrophenyl)carbamothioyl]propanamide

  • Molecular FormulaC10H11N3O3S
  • Average mass253.278 Da
  • Monoisotopic mass253.052109 Da
  • ChemSpider ID772654

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

N-[(3-Nitrophenyl)carbamothioyl]propanamid [German] [ACD/IUPAC Name]
N-[(3-Nitrophenyl)carbamothioyl]propanamide [ACD/IUPAC Name]
N-[(3-Nitrophényl)carbamothioyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[[(3-nitrophenyl)amino]thioxomethyl]- [ACD/Index Name]
1-(3-NITROPHENYL)-3-PROPANOYLTHIOUREA
1-(3-Nitro-phenyl)-3-propionyl-thiourea
364340-10-3 [RN]
MFCD02915287 [MDL number]
N-(3-nitrophenyl)-N'-propionylthiourea
N-{[(3-nitrophenyl)amino]carbonothioyl}propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00456097 [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: 1.664
Molar Refractivity: 67.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.23
ACD/KOC (pH 5.5): 170.80
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.14
ACD/KOC (pH 7.4): 169.14
Polar Surface Area: 119 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 181.2±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-008  (Modified Grain method)
    Subcooled liquid VP: 6.25E-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):  230.2
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.810E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -10.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7422
   Biowin2 (Non-Linear Model)     :   0.9077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7848  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1070
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9490
 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):  8.33E-005 Pa (6.25E-007 mm Hg)
  Log Koa (Koawin est  ): 12.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.036 
       Octanol/air (Koa) model:  0.308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.565 
       Mackay model           :  0.742 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4582 E-12 cm3/molecule-sec
      Half-Life =     1.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.15
      Log Koc:  1.570 

 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 = 0.746 (BCF = 5.571)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.296E+008  hours   (2.623E+007 days)
    Half-Life from Model Lake : 6.868E+009  hours   (2.862E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       4.14e-005       24.6         1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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