ChemSpider 2D Image | Phenethyl-thiourea | C9H12N2S

Phenethyl-thiourea

  • Molecular FormulaC9H12N2S
  • Average mass180.270 Da
  • Monoisotopic mass180.072113 Da
  • ChemSpider ID642999

More details:

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

(2-PHENYLETHYL)THIOUREA
1-(2-Phenylethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(2-Phenylethyl)thiourea [ACD/IUPAC Name]
1-(2-Phényléthyl)thiourée [French] [ACD/IUPAC Name]
6815-00-5 [RN]
MFCD00041194 [MDL number]
n-(2-phenylethyl)thiourea
Phenethyl-thiourea
Thiourea, N-(2-phenylethyl)- [ACD/Index Name]
[6815-00-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00153658 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 317.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 145.5±25.9 °C
Index of Refraction: 1.620
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.69
ACD/KOC (pH 5.5): 105.14
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.69
ACD/KOC (pH 7.4): 105.14
Polar Surface Area: 70 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 156.2±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000276  (Modified Grain method)
    Subcooled liquid VP: 0.00117 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):  3.896e+004
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.680E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -5.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0546
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6937  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7294  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3373
   Biowin6 (MITI Non-Linear Model):   0.2917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0866
 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):  0.156 Pa (0.00117 mm Hg)
  Log Koa (Koawin est  ): 7.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  3.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000694 
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.000289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.6779 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  299.6
      Log Koc:  2.477 

 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 = 0.343 (BCF = 2.204)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.113E+004  hours   (880.5 days)
    Half-Life from Model Lake : 2.307E+005  hours   (9611 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.134           2.55         1000       
   Water     41.5            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0975          8.1e+003     0          
     Persistence Time: 748 hr

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