ChemSpider 2D Image | 3-(3-nitrophenyl)-1-(2-phenoxyacetyl)thiourea | C15H13N3O4S

3-(3-nitrophenyl)-1-(2-phenoxyacetyl)thiourea

  • Molecular FormulaC15H13N3O4S
  • Average mass331.346 Da
  • Monoisotopic mass331.062683 Da
  • ChemSpider ID727785

More details:

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

3-(3-nitrophenyl)-1-(2-phenoxyacetyl)thiourea
Acetamide, N-[[(3-nitrophenyl)amino]thioxomethyl]-2-phenoxy- [ACD/Index Name]
N-[(3-Nitrophenyl)carbamothioyl]-2-phenoxyacetamid [German] [ACD/IUPAC Name]
N-[(3-Nitrophenyl)carbamothioyl]-2-phenoxyacetamide [ACD/IUPAC Name]
N-[(3-Nitrophényl)carbamothioyl]-2-phénoxyacétamide [French] [ACD/IUPAC Name]
1-(3-Nitro-phenyl)-3-(2-phenoxy-acetyl)-thiourea
501105-68-6 [RN]
AC1LH77H
AGN-PC-0JWQEI
ARONIS003629
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41572917 [DBID]
MLS000578919 [DBID]
SMR000198739 [DBID]
ZINC00358863 [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: 1.688
    Molar Refractivity: 88.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.80
    ACD/KOC (pH 5.5): 611.07
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 50.47
    ACD/KOC (pH 7.4): 562.74
    Polar Surface Area: 128 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 69.4±3.0 dyne/cm
    Molar Volume: 233.1±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-011  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  7.136
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -11.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9651
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1528  (months      )
   Biowin4 (Primary Survey Model) :   3.7542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1107
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9504
 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):  6.17E-007 Pa (4.63E-009 mm Hg)
  Log Koa (Koawin est  ): 14.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86 
       Octanol/air (Koa) model:  232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0044 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  339.8
      Log Koc:  2.531 

 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 = 1.699 (BCF = 50)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.125E+010  hours   (1.302E+009 days)
    Half-Life from Model Lake :  3.41E+011  hours   (1.421E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       4.9e-005        7.33         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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