ChemSpider 2D Image | Glyphosate | C3H8NO5P

Glyphosate

  • Molecular FormulaC3H8NO5P
  • Average mass169.073 Da
  • Monoisotopic mass169.014008 Da
  • ChemSpider ID3376

More details:



Featured data source



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

(Carboxymethylamino)methylphosphonic acid
(Phosphonomethyl)glycine
[(Phosphonomethyl)amino]acetic acid
[(Phosphonomethyl)amino]essigsäure [German]
1071-83-6 [RN]
254-056-8 [EINECS]
4632WW1X5A
Accord [Trade name]
Acide [(phosphonométhyl)amino]acétique [French]
Folusen [Trade name]
More...

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

HSDB 3433 [DBID]
MON-0573 [DBID]
337757_ALDRICH [DBID]
45521_RIEDEL [DBID]
79533_FLUKA [DBID]
AIDS099067 [DBID]
AIDS-099067 [DBID]
BRN 2045054 [DBID]
C01705 [DBID]
Caswell No. 661A [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with metals, strong oxidizing agents, strong bases. May be light sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 4873 mg kg-1 , SKN-RBT LD50 7940 mg kg-1 , IPR-MUS LD50 130 mg kg-1, IPR-RAT LD50 235 mg kg-1, ORL-MUS LD50 1568 mg kg-1, ORL-RBT LD50 3800 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Danger Biosynth Q-201175
      GHS05; GHS09 Biosynth Q-201175
      H318; H411 Biosynth Q-201175
      IRRITANT Matrix Scientific 098710
      P273; P280; P305+P351+P338 Biosynth Q-201175
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A phosphonic acid resulting from the formal oxidative coupling of the methyl group of methylphosphonic acid with the amino group of glycine. It is one of the most commonly used herbicdes worldwide, an d the only one to target the enzyme 5-enolpyruvyl-3-shikimate phosphate synthase (EPSPS). ChEBI CHEBI:27744
    • Drug Status:

      agricultural use Microsource [00330047]
    • Compound Source:

      synthetic Microsource [00330047]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 465.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 79.7±6.0 kJ/mol
Flash Point: 235.5±31.5 °C
Index of Refraction: 1.529
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.36
ACD/LogD (pH 5.5): -5.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 86.3±3.0 dyne/cm
Molar Volume: 100.7±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) =  -4.47
    Log Kow (Exper. database match) =  -4.00
       Exper. Ref:  Daylight (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-010  (Modified Grain method)
    MP  (exp database):  189.5 deg C
    Subcooled liquid VP: 2.27E-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):  1e+006
       log Kow used: -4.00 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.2e+004 mg/L (25 deg C)
        Exper. Ref:  WORTHING,CR & WALKER,SB (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  12000.00
       Exper. Ref:  WORTHING,CR & WALKER,SB (1987)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.566E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.00  (exp database)
  Log Kaw used:  -16.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8936
   Biowin2 (Non-Linear Model)     :   0.9138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2146  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0327  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5224
   Biowin6 (MITI Non-Linear Model):   0.3438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2521
 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):  3.03E-006 Pa (2.27E-008 mm Hg)
  Log Koa (Koawin est  ): 12.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.0008 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.79
      Log Koc:  1.274 

 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: -4.00 (expkow database)

 Volatilization from Water:
    Henry LC:  4.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.866E+015  hours   (7.775E+013 days)
    Half-Life from Model Lake : 2.036E+016  hours   (8.481E+014 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       3.49e-010       3.25         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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