ChemSpider 2D Image | N-Allyl-2-(3-methoxybenzoyl)hydrazinecarbothioamide | C12H15N3O2S

N-Allyl-2-(3-methoxybenzoyl)hydrazinecarbothioamide

  • Molecular FormulaC12H15N3O2S
  • Average mass265.331 Da
  • Monoisotopic mass265.088501 Da
  • ChemSpider ID3532375

More details:

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

2-(3-methoxybenzoyl)-N-(prop-2-en-1-yl)hydrazinecarbothioamide
Benzoic acid, 3-methoxy-, 2-[(2-propen-1-ylamino)thioxomethyl]hydrazide [ACD/Index Name]
N-Allyl-2-(3-methoxybenzoyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
N-Allyl-2-(3-methoxybenzoyl)hydrazinecarbothioamide [ACD/IUPAC Name]
N-Allyl-2-(3-méthoxybenzoyl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
(3-methoxyphenyl)-N-{[(prop-2-enylamino)thioxomethyl]amino}carboxamide
1-[(3-methoxybenzoyl)amino]-3-prop-2-enylthiourea
2-[(3-methoxyphenyl)carbonyl]-N-(prop-2-en-1-yl)hydrazinecarbothioamide
299923-31-2 [RN]
3-methoxy-N-{[(prop-2-en-1-yl)carbamothioyl]amino}benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2264/0095393 [DBID]
ZINC03209139 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.591
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 5.02
ACD/KOC (pH 5.5): 110.41
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.87
ACD/KOC (pH 7.4): 107.16
Polar Surface Area: 94 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 221.0±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-008  (Modified Grain method)
    Subcooled liquid VP: 6.11E-007 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):  900.3
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.731E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -11.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9633
   Biowin2 (Non-Linear Model)     :   0.9849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0271
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2096
 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):  8.15E-005 Pa (6.11E-007 mm Hg)
  Log Koa (Koawin est  ): 13.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0368 
       Octanol/air (Koa) model:  3.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.571 
       Mackay model           :  0.747 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.3798 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 Hrs
   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): 0.659 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.2
      Log Koc:  2.165 

 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 = 0.503 (BCF = 3.181)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.321E+010  hours   (5.504E+008 days)
    Half-Life from Model Lake : 1.441E+011  hours   (6.004E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       2.29e-006       1.37         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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