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ChemSpider 2D Image | 1-[2-(Dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea | C11H16N4O2S

1-[2-(Dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea

  • Molecular FormulaC11H16N4O2S
  • Average mass268.335 Da
  • Monoisotopic mass268.099396 Da
  • ChemSpider ID2228835

More details:

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

1-[2-(Dimethylamino)ethyl]-3-(4-nitrophenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-[2-(Dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea [ACD/IUPAC Name]
1-[2-(Diméthylamino)éthyl]-3-(4-nitrophényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[2-(dimethylamino)ethyl]-N'-(4-nitrophenyl)- [ACD/Index Name]
{[2-(dimethylamino)ethyl]amino}[(4-nitrophenyl)amino]methane-1-thione
1-(2-(DIMETHYLAMINO)ETHYL)-3-(4-NITROPHENYL)THIOUREA
1-(2-Dimethylamino-ethyl)-3-(4-nitro-phenyl)-thiourea
3-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)thiourea
706767-04-6 [RN]
MFCD01567587 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 390.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 189.9±30.7 °C
Index of Refraction: 1.647
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.14
Polar Surface Area: 105 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 207.8±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-007  (Modified Grain method)
    Subcooled liquid VP: 1.15E-005 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):  1.238e+004
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  304.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.320E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -10.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3196
   Biowin2 (Non-Linear Model)     :   0.0551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1276  (months      )
   Biowin4 (Primary Survey Model) :   3.2696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0994
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5096
 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):  0.00153 Pa (1.15E-005 mm Hg)
  Log Koa (Koawin est  ): 11.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.066 
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.2290 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.9
      Log Koc:  2.130 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.93E+009  hours   (8.041E+007 days)
    Half-Life from Model Lake : 2.105E+010  hours   (8.772E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       5.8e-006        1.62         1000       
   Water     44              1.44e+003    1000       
   Soil      55.9            2.88e+003    1000       
   Sediment  0.0929          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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