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Search term: MF = 'C_{12}H_{17}N_{3}S'
ChemSpider 2D Image | 1-Allyl-3-[4-(dimethylamino)phenyl]thiourea | C12H17N3S

1-Allyl-3-[4-(dimethylamino)phenyl]thiourea

  • Molecular FormulaC12H17N3S
  • Average mass235.348 Da
  • Monoisotopic mass235.114319 Da
  • ChemSpider ID2362773

More details:

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

1-Allyl-3-[4-(dimethylamino)phenyl]thioharnstoff [German] [ACD/IUPAC Name]
1-Allyl-3-[4-(dimethylamino)phenyl]thiourea [ACD/IUPAC Name]
1-Allyl-3-[4-(diméthylamino)phényl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[4-(dimethylamino)phenyl]-N'-2-propen-1-yl- [ACD/Index Name]
1-[4-(DIMETHYLAMINO)PHENYL]-3-(PROP-2-EN-1-YL)THIOUREA
1-Allyl-3-(4-(dimethylamino)phenyl)thiourea
1-Allyl-3-(4-dimethylamino-phenyl)-thiourea
4828-50-6 [RN]
MFCD01006269

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

BAS 00470418 [DBID]
NSC164509 [DBID]
ZINC01640217 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 349.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 165.3±30.7 °C
Index of Refraction: 1.648
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 5.00
ACD/KOC (pH 5.5): 82.07
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.73
ACD/KOC (pH 7.4): 225.49
Polar Surface Area: 59 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 205.3±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000138 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):  2386
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.090E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -6.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6404
   Biowin2 (Non-Linear Model)     :   0.5337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1554
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5421
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 9.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  0.000414 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.0321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.5158 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.626 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  269.6
      Log Koc:  2.431 

 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 = 1.180 (BCF = 15.12)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.251E+005  hours   (9380 days)
    Half-Life from Model Lake : 2.456E+006  hours   (1.023E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.0187          0.823        1000       
   Water     19.8            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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