ChemSpider 2D Image | N-{[3-(Hydroxymethyl)phenyl]carbamothioyl}-2-nitrobenzamide | C15H13N3O4S

N-{[3-(Hydroxymethyl)phenyl]carbamothioyl}-2-nitrobenzamide

  • Molecular FormulaC15H13N3O4S
  • Average mass331.346 Da
  • Monoisotopic mass331.062683 Da
  • ChemSpider ID727773

More details:






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

Benzamide, N-[[[3-(hydroxymethyl)phenyl]amino]thioxomethyl]-2-nitro- [ACD/Index Name]
N-{[3-(Hydroxymethyl)phenyl]carbamothioyl}-2-nitrobenzamid [German] [ACD/IUPAC Name]
N-{[3-(Hydroxymethyl)phenyl]carbamothioyl}-2-nitrobenzamide [ACD/IUPAC Name]
N-{[3-(Hydroxyméthyl)phényl]carbamothioyl}-2-nitrobenzamide [French] [ACD/IUPAC Name]
1-(3-Hydroxymethyl-phenyl)-3-(2-nitro-benzoyl)-thiourea
1-[3-(HYDROXYMETHYL)PHENYL]-3-(2-NITROBENZOYL)THIOUREA
501105-33-5 [RN]
AC1LH76H
AGN-PC-0JWQE7
AKOS000492810
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41572658 [DBID]
ZINC00358848 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.728
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.47
ACD/KOC (pH 5.5): 185.35
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 3.17
ACD/KOC (pH 7.4): 56.11
Polar Surface Area: 139 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 79.8±3.0 dyne/cm
Molar Volume: 224.3±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  30.95
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.90E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.479E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -15.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8638
   Biowin2 (Non-Linear Model)     :   0.9085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3489  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8016  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0368
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1517
 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):  3.08E-010 Pa (2.31E-012 mm Hg)
  Log Koa (Koawin est  ): 17.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E+003 
       Octanol/air (Koa) model:  1.58E+005 
   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 = 115.0629 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  17.7
      Log Koc:  1.248 

 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 = 0.474 (BCF = 2.982)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.9E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+014  hours   (4.989E+012 days)
    Half-Life from Model Lake : 1.306E+015  hours   (5.443E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       4.71e-005       2.23         1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

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