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ChemSpider 2D Image | 1-[2-(3-Chlorophenyl)ethyl]-3-(2-methoxy-4-nitrophenyl)thiourea | C16H16ClN3O3S

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

  • Molecular FormulaC16H16ClN3O3S
  • Average mass365.835 Da
  • Monoisotopic mass365.060089 Da
  • ChemSpider ID2228832

More details:

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

1-[2-(3-Chlorophenyl)ethyl]-3-(2-methoxy-4-nitrophenyl)thiourea [ACD/IUPAC Name]
1-[2-(3-Chlorophényl)éthyl]-3-(2-méthoxy-4-nitrophényl)thiourée [French] [ACD/IUPAC Name]
1-[2-(3-Chlorphenyl)ethyl]-3-(2-methoxy-4-nitrophenyl)thioharnstoff [German] [ACD/IUPAC Name]
Thiourea, N-[2-(3-chlorophenyl)ethyl]-N'-(2-methoxy-4-nitrophenyl)- [ACD/Index Name]
{[2-(3-chlorophenyl)ethyl]amino}[(2-methoxy-4-nitrophenyl)amino]methane-1-thione
1-[2-(3-Chloro-phenyl)-ethyl]-3-(2-methoxy-4-nitro-phenyl)-thiourea
MFCD04226915
N-[2-(3-chlorophenyl)ethyl]-N'-(2-methoxy-4-nitrophenyl)thiourea

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

ZINC05041449 [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: 525.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.6±32.9 °C
Index of Refraction: 1.669
Molar Refractivity: 98.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1174.04
ACD/KOC (pH 5.5): 5481.21
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1172.41
ACD/KOC (pH 7.4): 5473.60
Polar Surface Area: 111 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 264.2±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.41E-010  (Modified Grain method)
    Subcooled liquid VP: 6.14E-008 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):  5.777
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.174E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -9.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4827
   Biowin2 (Non-Linear Model)     :   0.2326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8273  (months      )
   Biowin4 (Primary Survey Model) :   3.2602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1841
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0135
 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):  8.19E-006 Pa (6.14E-008 mm Hg)
  Log Koa (Koawin est  ): 13.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  24.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.6824 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2863
      Log Koc:  3.457 

 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 = 2.503 (BCF = 318.3)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.155E+008  hours   (1.314E+007 days)
    Half-Life from Model Lake : 3.441E+009  hours   (1.434E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.000335        3.07         1000       
   Water     8.29            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.67            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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