ChemSpider 2D Image | 1-(5-Nitro-1,3-thiazol-2-yl)-3-phenylurea | C10H8N4O3S

1-(5-Nitro-1,3-thiazol-2-yl)-3-phenylurea

  • Molecular FormulaC10H8N4O3S
  • Average mass264.260 Da
  • Monoisotopic mass264.031708 Da
  • ChemSpider ID2698664

More details:

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

1-(5-Nitro-1,3-thiazol-2-yl)-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-(5-Nitro-1,3-thiazol-2-yl)-3-phenylurea [ACD/IUPAC Name]
1-(5-Nitro-1,3-thiazol-2-yl)-3-phénylurée [French] [ACD/IUPAC Name]
Urea, N-(5-nitro-2-thiazolyl)-N'-phenyl- [ACD/Index Name]
1-(5-nitrothiazol-2-yl)-3-phenyl-urea
N-(5-nitro(1,3-thiazol-2-yl))(phenylamino)carboxamide

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

ZINC05602740 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.767
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.12
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.02
Polar Surface Area: 128 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 84.4±3.0 dyne/cm
Molar Volume: 164.4±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-008  (Modified Grain method)
    Subcooled liquid VP: 6.42E-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):  54.76
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.731 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.255E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -13.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4448
   Biowin2 (Non-Linear Model)     :   0.1895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2123
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2676
 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):  8.56E-005 Pa (6.42E-007 mm Hg)
  Log Koa (Koawin est  ): 16.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.035 
       Octanol/air (Koa) model:  6.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.559 
       Mackay model           :  0.737 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8584 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.648 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  777.6
      Log Koc:  2.891 

 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 = 1.253 (BCF = 17.89)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.051E+012  hours   (1.271E+011 days)
    Half-Life from Model Lake : 3.328E+013  hours   (1.387E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       6.98e-009       5.99         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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