ChemSpider 2D Image | hydroxy-thiourea | CH4N2OS

hydroxy-thiourea

  • Molecular FormulaCH4N2OS
  • Average mass92.120 Da
  • Monoisotopic mass92.004433 Da
  • ChemSpider ID2299053

More details:

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

1-Hydroxythioharnstoff [German] [ACD/IUPAC Name]
1-Hydroxythiourea [ACD/IUPAC Name]
1-Hydroxythiourée [French] [ACD/IUPAC Name]
hydroxy-thiourea
Thiourea, N-hydroxy- [ACD/Index Name]
42008-54-8 [RN]
hydroxy thiourea
N-hydroxythiourea
Thiourea, hydroxy-

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

NSC 243044 [DBID]
NSC243044 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 237.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 55.2±6.0 kJ/mol
Flash Point: 97.7±22.6 °C
Index of Refraction: 1.678
Molar Refractivity: 22.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.77
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.58
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.43
Polar Surface Area: 90 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 105.1±3.0 dyne/cm
Molar Volume: 60.0±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) =  -1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00666  (Modified Grain method)
    Subcooled liquid VP: 0.00954 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):  1e+006
       log Kow used: -1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6401e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.073E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.43  (KowWin est)
  Log Kaw used:  -7.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9138
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9414  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9203  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5647
   Biowin6 (MITI Non-Linear Model):   0.6797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2682
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.27 Pa (0.00954 mm Hg)
  Log Koa (Koawin est  ): 6.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-006 
       Octanol/air (Koa) model:  7.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.52E-005 
       Mackay model           :  0.000189 
       Octanol/air (Koa) model:  5.65E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.0000 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.375
      Log Koc:  0.730 

 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: -1.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.778E+006  hours   (7.41E+004 days)
    Half-Life from Model Lake :  1.94E+007  hours   (8.083E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00731         3.06         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 572 hr

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