ChemSpider 2D Image | 1-(2-Methoxy-4-nitrophenyl)-3-(4-morpholinyl)thiourea | C12H16N4O4S

1-(2-Methoxy-4-nitrophenyl)-3-(4-morpholinyl)thiourea

  • Molecular FormulaC12H16N4O4S
  • Average mass312.345 Da
  • Monoisotopic mass312.089233 Da
  • ChemSpider ID2228197

More details:

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

1-(2-Methoxy-4-nitrophenyl)-3-(4-morpholinyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(2-Methoxy-4-nitrophenyl)-3-(4-morpholinyl)thiourea [ACD/IUPAC Name]
1-(2-Méthoxy-4-nitrophényl)-3-(4-morpholinyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2-methoxy-4-nitrophenyl)-N'-4-morpholinyl- [ACD/Index Name]
[(2-methoxy-4-nitrophenyl)amino](morpholin-4-ylamino)methane-1-thione
1-(2-methoxy-4-nitrophenyl)-3-morpholin-4-ylthiourea
1-(2-Methoxy-4-nitro-phenyl)-3-morpholin-4-yl-thiourea
3-(2-METHOXY-4-NITROPHENYL)-1-(MORPHOLIN-4-YL)THIOUREA
MFCD04227504
N-(2-methoxy-4-nitrophenyl)-N'-4-morpholinylthiourea

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

ZINC05041250 [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: 476.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 241.9±31.5 °C
    Index of Refraction: 1.649
    Molar Refractivity: 80.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.17
    ACD/KOC (pH 5.5): 128.09
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.16
    ACD/KOC (pH 7.4): 127.79
    Polar Surface Area: 124 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 71.0±5.0 dyne/cm
    Molar Volume: 220.5±5.0 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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
    Subcooled liquid VP: 7.19E-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):  2025
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7750.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.024E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -12.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2885
   Biowin2 (Non-Linear Model)     :   0.0813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2183  (months      )
   Biowin4 (Primary Survey Model) :   3.5615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3504
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8710
 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):  9.59E-005 Pa (7.19E-007 mm Hg)
  Log Koa (Koawin est  ): 13.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  5.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.531 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.2603 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.24
      Log Koc:  1.327 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.682E+011  hours   (1.534E+010 days)
    Half-Life from Model Lake : 4.017E+012  hours   (1.674E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.12e-008       1.79         1000       
   Water     47.8            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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